[gmx-users] on force fields
Mr Bernard Ramos
bgrquantum at yahoo.com
Wed Feb 16 05:41:44 CET 2011
I need to update the gromos force field 53A6 with the new force field 53ACARBO (JCC 10 NOV 2010).
1. I will have to change the parameter values in the file ff_bonded.itp and ff_nonbonded.itp in the gromos53a6.ff. Are these the only files that I need to update if I need to switch to a new force field?
2. The new force field 53ACARBO has a new gromos functional form for select torsional potentials. How to I go over implementing this in gromos?
Thanks. Your help is greatly appreciated.
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