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.sjoerd...@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.susaneap...@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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