[gmx-users] FEP softcore problematics
mgoette at mpi-bpc.mpg.de
Wed Jun 21 12:37:48 CEST 2006
Because the fact of handling vdw and electrostatics with the same values
was discussed before, I won't go into much detail about what Berk and
David M. wrote.
I changed the code to apply different alpha values for vdw and
electrostatics. Now I am able to e.g. calculate vdw with an alpha=1
(l-power linear or squared) and qq with alpha=0 (always linear, if alpha
What I see are lincs errors after 40% of the sim-time in the upper case.
Is it because of the fact, that vdw are treated soft and qq hard?
With alpha=2 for qq it works, but still yields large fluctuations at
lambda=0 & 1.
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
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