[gmx-users] Change forcefield directory

[Justin Lemkul]

On 8/9/19 3:43 AM, Dawid das wrote:
> Dear Justin,
>
> I was talking about changing GMXLIB, because she has to transfer her force
> field files to a different directory than
> Gromacs is installed in.
> I am in the same situation and what I did was to copy a
> whole gromacs-2016.4/share/top  directory to my home
> and changed GMXLIB for this directory. So can changing GMXLIB do anything
> bad in  this case?

You can configure your installation however you like. My comment was 
merely to clarify how file searching in conjunction with GMXLIB works 
(it is functionally much easier to operate within a working directory in 
most cases) and to clear up that it is somewhat dangerous to make ad hoc 
changes to this environment variable. Reorganizing files or your GROMACS 
installation is an entirely separate matter.

-Justin

> Best wishes,
> Dawid Grabarek
>
> czw., 8 sie 2019 o 20:57 Dhr. D.W. Sjoerdsma (d.w.sjoerdsma) <
> d.w.sjoerdsma at umail.leidenuniv.nl> napisał(a):
>
>> Dear Neena,
>>
>> You can either copy the force field folder to your working folder (I
>> usually go
>> for this) and then it should show up in the interactive window or add the
>> flag
>> -ff and include the path to the folder like so: pdb2gmx -ff
>>   /programs/x86_64-linux/gromacs/2018.4/share/gromacs/top/
>>
>>
>> Good luck!
>> Derk
>>
>>
>> n August 8, 2019 at 8:26 PM Neena Susan Eappen
>> <neena.susaneappen at mail.utoronto.ca> wrote:
>>> Hello gromacs users,
>>>
>>> I had to add a new residue into forcefield, that required copying
>>> aminoacid.rtp file into my home folder (as gromacs is installed on a
>> shared
>>> network).
>>> During pdb2gmx, how can I redirect the following to my home folder?
>> Where can
>>> I edit this change in forcefield directory?
>>>
>>> Select the Force Field:
>>>  From '/programs/x86_64-linux/gromacs/2018.4/share/gromacs/top':
>>>
>>> Many thanks,
>>> Neena
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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