Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

Qin Qiao wrote: 2011/1/21 Justin A. Lemkul mailto:jalem...@vt.edu>> Qin Qiao wrote: 2011/1/21 Justin A. Lemkul mailto:jalem...@vt.edu> >> Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailt

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

2011/1/21 Justin A. Lemkul > > > Qin Qiao wrote: > >> >> >> 2011/1/21 Justin A. Lemkul mailto:jalem...@vt.edu>> >> >> >> >> >>Qin Qiao wrote: >> >> >> >>2011/1/20 Justin A. Lemkul > >>> >> >> >> >

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

Qin Qiao wrote: 2011/1/21 Justin A. Lemkul mailto:jalem...@vt.edu>> Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu> >> Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailto

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

2011/1/21 Justin A. Lemkul > > > Qin Qiao wrote: > >> >> >> 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu>> >> >> >> >>Qin Qiao wrote: >> >> >> >>2011/1/20 Justin A. Lemkul > >>> >> >> >> >>

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

In the first instance of creating a new forcefield, do so in your working directory - create myforcefield.ff directory and fill it with your fields. pdb2gmx 4.5.x will find this and let you use it according to the name in forcefield.doc (IIRC). Once you have it working properly, then consider i

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu>> Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu> >> Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailto

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

2011/1/20 Justin A. Lemkul > > > Qin Qiao wrote: > >> >> >> 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu>> >> >> >> >>Qin Qiao wrote: >> >> >> >>2011/1/20 Justin A. Lemkul > > >>>> >> >> >> >

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu>> Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu> >> Qin Qiao wrote: Dear all, I would

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

2011/1/20 Justin A. Lemkul > > > Qin Qiao wrote: > >> >> >> 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu>> >> >> >> >> >>Qin Qiao wrote: >> >>Dear all, >> >>I would like to try a new forcefield in Gromacs 4.5.3. What >>should I do after I copied the ff to /share/g

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

Qin Qiao wrote: 2011/1/20 Justin A. Lemkul mailto:jalem...@vt.edu>> Qin Qiao wrote: Dear all, I would like to try a new forcefield in Gromacs 4.5.3. What should I do after I copied the ff to /share/gromacs/top directory? It seems the original FF.dat do

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

2011/1/20 Justin A. Lemkul > > > Qin Qiao wrote: > >> Dear all, >> >> I would like to try a new forcefield in Gromacs 4.5.3. What should I do >> after I copied the ff to /share/gromacs/top directory? It seems the original >> FF.dat doesn't exist in 4.5.3.. Could you give me some help? >> >> > pdb

Re: [gmx-users] How to install a new Forcefield in Gromacs 4.5.3

Qin Qiao wrote: Dear all, I would like to try a new forcefield in Gromacs 4.5.3. What should I do after I copied the ff to /share/gromacs/top directory? It seems the original FF.dat doesn't exist in 4.5.3.. Could you give me some help? pdb2gmx detects forcefield directories by searching

[gmx-users] How to install a new Forcefield in Gromacs 4.5.3

Dear all, I would like to try a new forcefield in Gromacs 4.5.3. What should I do after I copied the ff to /share/gromacs/top directory? It seems the original FF.dat doesn't exist in 4.5.3.. Could you give me some help? Best, Qin -- gmx-users mailing listgmx-users@gromacs.org http://lists.g