[gmx-users] Change forcefield directory

[Justin Lemkul]

On 8/8/19 2:32 PM, Dawid das wrote:
> Hi,
>
> You need to set the GMXLIB to directory with a modified forcefield. Just
> copy all other files apart from aminoacids.rtp to a new directory with a
> forcefield.

There is no need to change GMXLIB (this can affect other things!) - all 
one needs to do is put a force field directory in the working directory. 
By default, all GROMACS programs search in the working directory first, 
and then $GMXLIB.

-Justin

> Also, if you want to be sure that you use a correct force field, you can
> modify first line of forcefield.doc file into something like "My force
> field".
> That's what you'll see when you run your pdb2gmx and will be asked to
> choose a force field.
>
> Best regards,
> Dawid Grabarek
>
> czw., 8 sie 2019 o 20:27 Neena Susan Eappen <
> neena.susaneappen at mail.utoronto.ca> napisał(a):
>
>> 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
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Virginia Tech Department of Biochemistry
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