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AMBER Archive (2009)Subject: [AMBER] Polarizable force field problem: non constant total Energy, EPOLZ is increasing
From: Tommaso Cupido (tommaso.cupido_at_irbbarcelona.org)
Hi there,
I generate the .crd and .top files in xleap
the problem is that when I try to run langevin, constant pressure, dynamics
these are: dipole convergence, that is slightly increasing on the hundreds
The same system works fine (mathematically) with the ff99SB forcefield
Has anybody run into a similar problem?
Thank you in advance
best
-- Tommaso Cupido Institute for Research in Biomedicine (www.irbbarcelona.org) Chemistry and Molecular Pharmacology lab. (http://www.pcb.ub.es/albericio) Baldiri Reixac 10, 08028 Barcelona, SPAIN phone: +34 934037127 fax: +34 934037126 email: tommaso.cupido_at_irbbarcelona.org _______________________________________________ AMBER mailing list AMBER_at_ambermd.org http://lists.ambermd.org/mailman/listinfo/amber
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