Dhananjay wrote:
Hello all,
while pdb2gmx on my pdb I got following error
-------------------------------------------------------
Program pdb2gmx, VERSION 3.3
Source code file: resall.c, line: 438
Fatal error:
Residue 'MSE' not found in residue topology database
Will it be possible to add MSE in topology database of Gromacs?
If yes then how to add it ?
In your share/gromacs/top folder are the rtp files of the forcefield you
want to use. There you can add your molecule. Additionally, you might
have to add
a corresponding paragraph in the hydrogen database file (.hdb)
In the manual, the rtp and hdb files are explainded.
Good luck, jochen
if anyone have any other solution please tell me....
-- Dhananjay
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--
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************
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