Wang Qin a écrit :
Hi there,
I have a problems when I do a FEP calculation.
Below is how I defined dummy atoms in the topology file:
[atom]
;nr type resnr residue atom cgnr charge
mass type_B charge_B mass_B
21 opls_172 1 LG6 H21 21 0.4650
1.00800 opls_0 0.0000 0.000000
22 opls_172 1 LG6 H22 22 0.4650
1.00800 opls_0 0.0000 0.000000
......
I think you need to specify the mass_B=mass_A, at least this is how it
is setup in the tutorials i've done (the one from Berk Hess and the
other one from David Mobley).
I've also done calculations without setting the mass for B (like you
did) and did not encounter any problem, the error you're seing could
thus come from another part of your system.
Cheers,
Stéphane
--
Stéphane Téletchéa, PhD. http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901
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