Re: [gmx-users] how to use a new force field

03 9167 >> - >> When the only tool you own is a hammer, every problem begins to resemble a >> nail. >> >> From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] >> On Behalf Of Amit Choubey >> Sent: Wednesda

Re: [gmx-users] how to use a new force field

Of Amit Choubey > Sent: Wednesday, 9 September 2009 11:53 AM > To: jalem...@vt.edu; Discussion list for GROMACS users > Subject: Re: [gmx-users] how to use a new force field > > Hi, > > so is it a good idea to edit the original gromacs files in top directory > for introducing n

RE: [gmx-users] how to use a new force field

s.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Amit Choubey Sent: Wednesday, 9 September 2009 11:53 AM To: jalem...@vt.edu; Discussion list for GROMACS users Subject: Re: [gmx-users] how to use a new force field Hi, so is it a good idea to edit the original gromacs files in top director

Re: [gmx-users] how to use a new force field

Amit Choubey wrote: hi, ok the next question that bugs me is if i make a directory consisting of my modified force field (*.atp, *.rtp, *bon.itp,*nb.itp) and i want to use pdb2gmx to get the *.top & .gro files according to the above new FF files, how do i supply this info to pdb2gmx. In oth

Re: [gmx-users] how to use a new force field

By the way thank you very much for answering my questions. Amit On Tue, Sep 8, 2009 at 7:13 PM, Amit Choubey wrote: > hi, > ok the next question that bugs me is if i make a directory consisting of my > modified force field (*.atp, *.rtp, *bon.itp,*nb.itp) and i want to use > pdb2gmx to get the

Re: [gmx-users] how to use a new force field

hi, ok the next question that bugs me is if i make a directory consisting of my modified force field (*.atp, *.rtp, *bon.itp,*nb.itp) and i want to use pdb2gmx to get the *.top & .gro files according to the above new FF files, how do i supply this info to pdb2gmx. In other words how do i make pdb2g

Re: [gmx-users] how to use a new force field

Amit Choubey wrote: Hi, so is it a good idea to edit the original gromacs files in top directory for introducing new force field or is there a way to compliment the existing FF files by a new file made by me? It is generally better to not mess with system-level force field files unless

Re: [gmx-users] how to use a new force field

Hi, so is it a good idea to edit the original gromacs files in top directory for introducing new force field or is there a way to compliment the existing FF files by a new file made by me? Amit On Tue, Sep 8, 2009 at 2:38 PM, Justin A. Lemkul wrote: > > > Amit Choubey wrote: > >> hi gromacs us

Re: [gmx-users] how to use a new force field

Amit Choubey wrote: hi gromacs user, Is there any good way to introduce new force field in the gromacs library? Read in the manual about the organization of existing force fields, as well as the component files that are necessary to make it function. Beyond that, look at the implemented

[gmx-users] how to use a new force field

hi gromacs user, Is there any good way to introduce new force field in the gromacs library? Amit ___ gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/s