[gmx-users] Best Force Field For Gases at High pressure
Hello GROMACS users Does anyone have an idea about the suitable force field for gases (Methane, Oxygen, and Nitrogen) at high pressure (above 300 bar)?. I have tried with most of the force fields in GROMACS but the physical properties were far from the experimental values. Thank you in advance -- 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] wt% of the solvent
ISHRAT Thank you very much. On Sun, Apr 2, 2017 at 11:50 PM, ISHRAT JAHAN <jishra...@gmail.com> wrote: > Hi, > You have to calculate the number of alcohol and water molecules in the box > and use genbox command with -nmol option.In -nmol put number of alcohol > molecule and from the output of genbox command remove the extra number of > water molecules with the calculated one. > > > On Sun, Apr 2, 2017 at 12:34 AM, Sam Dav <samdav...@gmail.com> wrote: > > > Hello GROMACS users. > > I'm trying to solvate a polymer in (20 wt% alcohol +80 wt% water) > > which command should I use to get the correct percentage? I'm using > linux. > > or should I calculate the number of molecules in the box. > > Thanks in advance > > -- > > 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] wt% of the solvent
Hello GROMACS users. I'm trying to solvate a polymer in (20 wt% alcohol +80 wt% water) which command should I use to get the correct percentage? I'm using linux. or should I calculate the number of molecules in the box. Thanks in advance -- 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] Adding external magnetic filed to GROMACS
Thank you Alex, I need to know how to edit the source code to generate the magnetic force. the question is how I can edit it? Thanks On Fri, Mar 24, 2017 at 1:54 PM, Alex <nedoma...@gmail.com> wrote: > There are no magnetic fields in Gromacs, unless you are willing to edit > the source code and generate forces arising from it. > > Alex > > > > On 3/24/2017 12:47 PM, Sam Dav wrote: > >> Hello all, >> I'm new user and I have done some simulations. Now, I'm trying to use an >> external magnetic field and I found its not implemented such as electric >> field. Does anyone know how to add it and which filed I should modify?. >> Thank you in advance >> Sam >> > > -- > 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] Adding external magnetic filed to GROMACS
Hello all, I'm new user and I have done some simulations. Now, I'm trying to use an external magnetic field and I found its not implemented such as electric field. Does anyone know how to add it and which filed I should modify?. Thank you in advance Sam -- 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.
