[gmx-users] Change of force field: ffgmx > ff53a5
schlesi at uni-mainz.de
Mon Sep 15 17:28:46 CEST 2008
i want to ask if the following way to change the used force field for a
molecule is right.
I used PRODRG to get a topologie for my molecule, so i have it with the
ffgmx force field. My idea is to simply change the parameters. If i have
for example a N-H bond i would use the parameter from ffG53a5bon.itp. I
think i must also change the names of the atom types (use CH2R for CR61;
from xyz.atp)? When also this is done i have the topologie for the
ff53a5 force field, or have i overlooked something?
Thanks for an answer
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