From: gaillard_at_chimie.u-strasbg.fr
Date: Tue Apr 28 2009 - 19:41:13 CDT
Roman Petrenko <rpetrenko_at_gmail.com> a écrit :
> Dear all,
> is it possible to simulate ATP in namd. I mean, is there a force-field
> parameterized for ATP simulations?
ATP along with NAD+, NADH, ADP, PPI and related analogs are available
in a stream file called toppar_all27_na_nad_ppi.str in recent CHARMM
distributions. It is compatible with all22 protein and all27 nucleic
acid force fields. You can obtain force field files from Alex
MacKerell website:
http://mackerell.umaryland.edu/CHARMM_ff_params_files/toppar_c35b2_c36a2.tgz
-- Thomas Gaillard BioMaPS Institute Rutgers University
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