Re: [gmx-users] Problems with trjconv
On 2/16/18 3:00 PM, Poncho Arvayo Zatarain wrote: Where shud i see the answer Justin? Please tell me Like any other post, in your email. -Justin De: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> en nombre de Justin Lemkul <jalem...@vt.edu> Enviado: viernes, 16 de febrero de 2018 11:50 a. m. Para: gmx-us...@gromacs.org Asunto: Re: [gmx-users] Problems with trjconv On 2/16/18 2:35 PM, Poncho Arvayo Zatarain wrote: Hello Gomacs users: I have a problem with a lipid bilayer. The bilayers is inverted, the water is in the middle and the lipid tails are outside. How can i flip it to a correct way? I´m trying with gmx trjconv -f file.gro -s file.tpr -n index -o file.gro -pbc whole but nothing happens. In index i use option System. What can i do to flip the bilayer? should i use lipid and water options in index? I answered this earlier this morning. Please try what I suggested. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html Justin Lemkul<http://www.biochem.vt.edu/people/faculty/JustinLemkul.html> www.biochem.vt.edu == -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! GMX-Users List - Gromacs<http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List> www.gromacs.org This is the main discussion forum for users of GROMACS and related software. Subscribe, unsubscribe or change your preferences through gmx-users Admin page. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- == Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html == -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Problems with trjconv
On 2/16/18 2:35 PM, Poncho Arvayo Zatarain wrote: Hello Gomacs users: I have a problem with a lipid bilayer. The bilayers is inverted, the water is in the middle and the lipid tails are outside. How can i flip it to a correct way? I´m trying with gmx trjconv -f file.gro -s file.tpr -n index -o file.gro -pbc whole but nothing happens. In index i use option System. What can i do to flip the bilayer? should i use lipid and water options in index? I answered this earlier this morning. Please try what I suggested. -Justin -- == Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html == -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] Problems with trjconv
Hello Gomacs users: I have a problem with a lipid bilayer. The bilayers is inverted, the water is in the middle and the lipid tails are outside. How can i flip it to a correct way? I´m trying with gmx trjconv -f file.gro -s file.tpr -n index -o file.gro -pbc whole but nothing happens. In index i use option System. What can i do to flip the bilayer? should i use lipid and water options in index? -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Problems with trjconv
Hi, Certainly. You do not want to convert non-trivial trajectories to text format. Mark On Sun, Nov 15, 2015 at 8:20 PM Mishelle Oña <samimi...@hotmail.com> wrote: > well, I check and it is the same line of command. The biggest file has > more weight than the .traj file and it is only a .gro file . Is this > posible? > Mishelle > > From: mark.j.abra...@gmail.com > > Date: Sun, 15 Nov 2015 19:15:50 + > > To: gmx-us...@gromacs.org > > Subject: Re: [gmx-users] Problems with trjconv > > > > Hi, > > > > Either you didn't issue the same command (inspect your terminal history), > > or the second operation didn't complete (for any number of reasons). > > > > Mark > > > > On Sun, Nov 15, 2015 at 8:13 PM Mishelle Oña <samimi...@hotmail.com> > wrote: > > > > > Hello, I have a question about trjconv. I have a .trr file and I put > the > > > following line of command: trjconv -f trajcentrada.trr -b 1646 -e 1646 > -o > > > 1646ps.gro I got back a file of 13813272703 bytes. Then I make the > same and > > > got a file of 506444 bytes. Do you know what is happening?Mishelle > > > -- > > > Gromacs Users mailing list > > > > > > * Please search the archive at > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > posting! > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > * For (un)subscribe requests visit > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] Problems with trjconv
Hello, I have a question about trjconv. I have a .trr file and I put the following line of command: trjconv -f trajcentrada.trr -b 1646 -e 1646 -o 1646ps.gro I got back a file of 13813272703 bytes. Then I make the same and got a file of 506444 bytes. Do you know what is happening?Mishelle -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Problems with trjconv
Eh, I don´t understand what you mean, please explain me .Mishelle:) > From: mark.j.abra...@gmail.com > Date: Sun, 15 Nov 2015 19:28:47 + > To: gmx-us...@gromacs.org > Subject: Re: [gmx-users] Problems with trjconv > > Hi, > > Certainly. You do not want to convert non-trivial trajectories to text > format. > > Mark > > On Sun, Nov 15, 2015 at 8:20 PM Mishelle Oña <samimi...@hotmail.com> wrote: > > > well, I check and it is the same line of command. The biggest file has > > more weight than the .traj file and it is only a .gro file . Is this > > posible? > > Mishelle > > > From: mark.j.abra...@gmail.com > > > Date: Sun, 15 Nov 2015 19:15:50 + > > > To: gmx-us...@gromacs.org > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > Hi, > > > > > > Either you didn't issue the same command (inspect your terminal history), > > > or the second operation didn't complete (for any number of reasons). > > > > > > Mark > > > > > > On Sun, Nov 15, 2015 at 8:13 PM Mishelle Oña <samimi...@hotmail.com> > > wrote: > > > > > > > Hello, I have a question about trjconv. I have a .trr file and I put > > the > > > > following line of command: trjconv -f trajcentrada.trr -b 1646 -e 1646 > > -o > > > > 1646ps.gro I got back a file of 13813272703 bytes. Then I make the > > same and > > > > got a file of 506444 bytes. Do you know what is happening?Mishelle > > > > -- > > > > Gromacs Users mailing list > > > > > > > > * Please search the archive at > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > > posting! > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > * For (un)subscribe requests visit > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > > > -- > > > Gromacs Users mailing list > > > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > * For (un)subscribe requests visit > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Problems with trjconv
Ok, but this erase the frame from my trajectory? because i don´t want to modify it. > Date: Mon, 16 Nov 2015 00:10:07 +0100 > From: shantanu...@gmail.com > To: gmx-us...@gromacs.org > Subject: Re: [gmx-users] Problems with trjconv > > If you want to take out only one frame then you can use -dump option. > > trjconv -f trajcentrada.trr -dump 1646 -o 1646ps.gro > > On Sun, Nov 15, 2015 at 11:39 PM, Mishelle Oña <samimi...@hotmail.com> > wrote: > > > Yes, but I am not converting all the .trr file to gro I wanted to take > > only one frame of the .trr and make it gro. That´s why my command is > > trjconv -f trajcentrada.trr -b 1646 -e 1646 -o 1646ps.gro > > if the command line above is wrong :( what is the command I should use for > > taking out only one frame of a trajectory file in gro format > > Mishelle > > > > > From: mark.j.abra...@gmail.com > > > Date: Sun, 15 Nov 2015 22:06:38 + > > > To: gmx-us...@gromacs.org > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > Hi, > > > > > > Your question had one-word answer, which I gave! :-) If the size of your > > > files is worth thinking about, then converting them to gro format is not > > a > > > great idea. > > > > > > Mark > > > > > > On Sun, 15 Nov 2015 21:56 Mishelle Oña <samimi...@hotmail.com> wrote: > > > > > > > Eh, I don´t understand what you mean, please explain me .Mishelle:) > > > > > > > > > From: mark.j.abra...@gmail.com > > > > > Date: Sun, 15 Nov 2015 19:28:47 + > > > > > To: gmx-us...@gromacs.org > > > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > > > > > Hi, > > > > > > > > > > Certainly. You do not want to convert non-trivial trajectories to > > text > > > > > format. > > > > > > > > > > Mark > > > > > > > > > > On Sun, Nov 15, 2015 at 8:20 PM Mishelle Oña <samimi...@hotmail.com> > > > > wrote: > > > > > > > > > > > well, I check and it is the same line of command. The biggest file > > has > > > > > > more weight than the .traj file and it is only a .gro file . Is > > this > > > > > > posible? > > > > > > Mishelle > > > > > > > From: mark.j.abra...@gmail.com > > > > > > > Date: Sun, 15 Nov 2015 19:15:50 + > > > > > > > To: gmx-us...@gromacs.org > > > > > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > > > > > > > > > Hi, > > > > > > > > > > > > > > Either you didn't issue the same command (inspect your terminal > > > > history), > > > > > > > or the second operation didn't complete (for any number of > > reasons). > > > > > > > > > > > > > > Mark > > > > > > > > > > > > > > On Sun, Nov 15, 2015 at 8:13 PM Mishelle Oña < > > samimi...@hotmail.com> > > > > > > wrote: > > > > > > > > > > > > > > > Hello, I have a question about trjconv. I have a .trr file and > > I > > > > put > > > > > > the > > > > > > > > following line of command: trjconv -f trajcentrada.trr -b 1646 > > -e > > > > 1646 > > > > > > -o > > > > > > > > 1646ps.gro I got back a file of 13813272703 bytes. Then I make > > the > > > > > > same and > > > > > > > > got a file of 506444 bytes. Do you know what is > > happening?Mishelle > > > > > > > > -- > > > > > > > > Gromacs Users mailing list > > > > > > > > > > > > > > > > * Please search the archive at > > > > > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List > > before > > > > > > > > posting! > > > > > > > > > > > > > > > > * Can't post? Read > > http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > > > > > > > > > * For (un)subscribe requests visit > > > > > > > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > > > >
Re: [gmx-users] Problems with trjconv
Yes, but I am not converting all the .trr file to gro I wanted to take only one frame of the .trr and make it gro. That´s why my command is trjconv -f trajcentrada.trr -b 1646 -e 1646 -o 1646ps.gro if the command line above is wrong :( what is the command I should use for taking out only one frame of a trajectory file in gro format Mishelle > From: mark.j.abra...@gmail.com > Date: Sun, 15 Nov 2015 22:06:38 + > To: gmx-us...@gromacs.org > Subject: Re: [gmx-users] Problems with trjconv > > Hi, > > Your question had one-word answer, which I gave! :-) If the size of your > files is worth thinking about, then converting them to gro format is not a > great idea. > > Mark > > On Sun, 15 Nov 2015 21:56 Mishelle Oña <samimi...@hotmail.com> wrote: > > > Eh, I don´t understand what you mean, please explain me .Mishelle:) > > > > > From: mark.j.abra...@gmail.com > > > Date: Sun, 15 Nov 2015 19:28:47 +0000 > > > To: gmx-us...@gromacs.org > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > Hi, > > > > > > Certainly. You do not want to convert non-trivial trajectories to text > > > format. > > > > > > Mark > > > > > > On Sun, Nov 15, 2015 at 8:20 PM Mishelle Oña <samimi...@hotmail.com> > > wrote: > > > > > > > well, I check and it is the same line of command. The biggest file has > > > > more weight than the .traj file and it is only a .gro file . Is this > > > > posible? > > > > Mishelle > > > > > From: mark.j.abra...@gmail.com > > > > > Date: Sun, 15 Nov 2015 19:15:50 + > > > > > To: gmx-us...@gromacs.org > > > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > > > > > Hi, > > > > > > > > > > Either you didn't issue the same command (inspect your terminal > > history), > > > > > or the second operation didn't complete (for any number of reasons). > > > > > > > > > > Mark > > > > > > > > > > On Sun, Nov 15, 2015 at 8:13 PM Mishelle Oña <samimi...@hotmail.com> > > > > wrote: > > > > > > > > > > > Hello, I have a question about trjconv. I have a .trr file and I > > put > > > > the > > > > > > following line of command: trjconv -f trajcentrada.trr -b 1646 -e > > 1646 > > > > -o > > > > > > 1646ps.gro I got back a file of 13813272703 bytes. Then I make the > > > > same and > > > > > > got a file of 506444 bytes. Do you know what is happening?Mishelle > > > > > > -- > > > > > > Gromacs Users mailing list > > > > > > > > > > > > * Please search the archive at > > > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > > > > posting! > > > > > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > > > > > * For (un)subscribe requests visit > > > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > > or > > > > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > > > > > > > -- > > > > > Gromacs Users mailing list > > > > > > > > > > * Please search the archive at > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > > posting! > > > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > > > * For (un)subscribe requests visit > > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > > or > > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > > > > -- > > > > Gromacs Users mailing list > > > > > > > > * Please search the archive at > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > > posting! > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > * For (un)subscribe requests visit > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > > > -
Re: [gmx-users] Problems with trjconv
No it will not erase anything from .trr file. On Mon, Nov 16, 2015 at 12:21 AM, Mishelle Oña <samimi...@hotmail.com> wrote: > Ok, but this erase the frame from my trajectory? because i don´t want to > modify it. > > > Date: Mon, 16 Nov 2015 00:10:07 +0100 > > From: shantanu...@gmail.com > > To: gmx-us...@gromacs.org > > Subject: Re: [gmx-users] Problems with trjconv > > > > If you want to take out only one frame then you can use -dump option. > > > > trjconv -f trajcentrada.trr -dump 1646 -o 1646ps.gro > > > > On Sun, Nov 15, 2015 at 11:39 PM, Mishelle Oña <samimi...@hotmail.com> > > wrote: > > > > > Yes, but I am not converting all the .trr file to gro I wanted to take > > > only one frame of the .trr and make it gro. That´s why my command is > > > trjconv -f trajcentrada.trr -b 1646 -e 1646 -o 1646ps.gro > > > if the command line above is wrong :( what is the command I should use > for > > > taking out only one frame of a trajectory file in gro format > > > Mishelle > > > > > > > From: mark.j.abra...@gmail.com > > > > Date: Sun, 15 Nov 2015 22:06:38 + > > > > To: gmx-us...@gromacs.org > > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > > > Hi, > > > > > > > > Your question had one-word answer, which I gave! :-) If the size of > your > > > > files is worth thinking about, then converting them to gro format is > not > > > a > > > > great idea. > > > > > > > > Mark > > > > > > > > On Sun, 15 Nov 2015 21:56 Mishelle Oña <samimi...@hotmail.com> > wrote: > > > > > > > > > Eh, I don´t understand what you mean, please explain me > .Mishelle:) > > > > > > > > > > > From: mark.j.abra...@gmail.com > > > > > > Date: Sun, 15 Nov 2015 19:28:47 + > > > > > > To: gmx-us...@gromacs.org > > > > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > > > > > > > Hi, > > > > > > > > > > > > Certainly. You do not want to convert non-trivial trajectories to > > > text > > > > > > format. > > > > > > > > > > > > Mark > > > > > > > > > > > > On Sun, Nov 15, 2015 at 8:20 PM Mishelle Oña < > samimi...@hotmail.com> > > > > > wrote: > > > > > > > > > > > > > well, I check and it is the same line of command. The biggest > file > > > has > > > > > > > more weight than the .traj file and it is only a .gro file . Is > > > this > > > > > > > posible? > > > > > > > Mishelle > > > > > > > > From: mark.j.abra...@gmail.com > > > > > > > > Date: Sun, 15 Nov 2015 19:15:50 + > > > > > > > > To: gmx-us...@gromacs.org > > > > > > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > > > > > > > > > > > Hi, > > > > > > > > > > > > > > > > Either you didn't issue the same command (inspect your > terminal > > > > > history), > > > > > > > > or the second operation didn't complete (for any number of > > > reasons). > > > > > > > > > > > > > > > > Mark > > > > > > > > > > > > > > > > On Sun, Nov 15, 2015 at 8:13 PM Mishelle Oña < > > > samimi...@hotmail.com> > > > > > > > wrote: > > > > > > > > > > > > > > > > > Hello, I have a question about trjconv. I have a .trr file > and > > > I > > > > > put > > > > > > > the > > > > > > > > > following line of command: trjconv -f trajcentrada.trr -b > 1646 > > > -e > > > > > 1646 > > > > > > > -o > > > > > > > > > 1646ps.gro I got back a file of 13813272703 bytes. Then I > make > > > the > > > > > > > same and > > > > > > > > > got a file of 506444 bytes. Do you know what is > > > happening?Mishelle > > > > > > > > > -- > > > > > > > > > Gromacs Users mailing list > > > > > > > >
Re: [gmx-users] Problems with trjconv
Hi, Your question had one-word answer, which I gave! :-) If the size of your files is worth thinking about, then converting them to gro format is not a great idea. Mark On Sun, 15 Nov 2015 21:56 Mishelle Oña <samimi...@hotmail.com> wrote: > Eh, I don´t understand what you mean, please explain me .Mishelle:) > > > From: mark.j.abra...@gmail.com > > Date: Sun, 15 Nov 2015 19:28:47 + > > To: gmx-us...@gromacs.org > > Subject: Re: [gmx-users] Problems with trjconv > > > > Hi, > > > > Certainly. You do not want to convert non-trivial trajectories to text > > format. > > > > Mark > > > > On Sun, Nov 15, 2015 at 8:20 PM Mishelle Oña <samimi...@hotmail.com> > wrote: > > > > > well, I check and it is the same line of command. The biggest file has > > > more weight than the .traj file and it is only a .gro file . Is this > > > posible? > > > Mishelle > > > > From: mark.j.abra...@gmail.com > > > > Date: Sun, 15 Nov 2015 19:15:50 + > > > > To: gmx-us...@gromacs.org > > > > Subject: Re: [gmx-users] Problems with trjconv > > > > > > > > Hi, > > > > > > > > Either you didn't issue the same command (inspect your terminal > history), > > > > or the second operation didn't complete (for any number of reasons). > > > > > > > > Mark > > > > > > > > On Sun, Nov 15, 2015 at 8:13 PM Mishelle Oña <samimi...@hotmail.com> > > > wrote: > > > > > > > > > Hello, I have a question about trjconv. I have a .trr file and I > put > > > the > > > > > following line of command: trjconv -f trajcentrada.trr -b 1646 -e > 1646 > > > -o > > > > > 1646ps.gro I got back a file of 13813272703 bytes. Then I make the > > > same and > > > > > got a file of 506444 bytes. Do you know what is happening?Mishelle > > > > > -- > > > > > Gromacs Users mailing list > > > > > > > > > > * Please search the archive at > > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > > > posting! > > > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > > > * For (un)subscribe requests visit > > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > or > > > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > > > > > -- > > > > Gromacs Users mailing list > > > > > > > > * Please search the archive at > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > posting! > > > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > > > * For (un)subscribe requests visit > > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users > or > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > > -- > > > Gromacs Users mailing list > > > > > > * Please search the archive at > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > posting! > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > * For (un)subscribe requests visit > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > > send a mail to gmx-users-requ...@gromacs.org. > > > > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Problems with trjconv
Hi, Either you didn't issue the same command (inspect your terminal history), or the second operation didn't complete (for any number of reasons). Mark On Sun, Nov 15, 2015 at 8:13 PM Mishelle Oñawrote: > Hello, I have a question about trjconv. I have a .trr file and I put the > following line of command: trjconv -f trajcentrada.trr -b 1646 -e 1646 -o > 1646ps.gro I got back a file of 13813272703 bytes. Then I make the same and > got a file of 506444 bytes. Do you know what is happening?Mishelle > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Problems with trjconv
well, I check and it is the same line of command. The biggest file has more weight than the .traj file and it is only a .gro file . Is this posible? Mishelle > From: mark.j.abra...@gmail.com > Date: Sun, 15 Nov 2015 19:15:50 + > To: gmx-us...@gromacs.org > Subject: Re: [gmx-users] Problems with trjconv > > Hi, > > Either you didn't issue the same command (inspect your terminal history), > or the second operation didn't complete (for any number of reasons). > > Mark > > On Sun, Nov 15, 2015 at 8:13 PM Mishelle Oña <samimi...@hotmail.com> wrote: > > > Hello, I have a question about trjconv. I have a .trr file and I put the > > following line of command: trjconv -f trajcentrada.trr -b 1646 -e 1646 -o > > 1646ps.gro I got back a file of 13813272703 bytes. Then I make the same and > > got a file of 506444 bytes. Do you know what is happening?Mishelle > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.