Re: [gmx-users] Problems with trjconv

gt; 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.

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

[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

Re: [gmx-users] Problems with trjconv

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, > > > > Eithe

[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

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

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 fram

Re: [gmx-users] Problems with trjconv

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

Re: [gmx-users] Problems with trjconv

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 Su

Re: [gmx-users] Problems with trjconv

n, 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 conve

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 wrote: > Hello, I have a question about trjconv. I have a .trr file and I

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-use