[gmx-users] Energy minimization
dhananjay.c.joshi at gmail.com
Wed Jan 11 07:47:04 CET 2006
I want to perform energy minimization and not MD.
A .pdb file is with me and using programme "protonate" the hydrogens has
been added to it.
Now I want to perform energy minimization on this file.
When I tried pdb2gmx to form topology file , the programme asked to ignore
hydrogens using -ignh .
Will it ignore all the added hydrogens ?
If I want to generate .top file incluging added hydrogens, is it possible in
any way ?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users