[gmx-users] Replica exchange and freeze groups?
baaden at smplinux.de
Sun Nov 12 20:39:40 CET 2006
I do wonder whether replica exchange as implemented in Gromacs is
compatible with freezing part of a system. What I want to do is to
equilibrate a sub-part (18k atoms) of a large system (340k atoms)
by freezing the 322k surrounding atoms and doing replica exchange
on the "small" 18k atom system.
Is there any trouble to be expected for combining these two options?
Does anybody have experience with such an approach?
Thanks in advance,
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.baaden.ibpc.fr
FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217
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