[gmx-users] DMSO G53a6 FF in Gromacs
Andreas Boozo Frank
andreas.frank at ch.tum.de
Wed Mar 12 12:18:08 CET 2008
Dear Gromacs Users,
I simulated the preequilibrated box of DMSO that is located in the
Gromacs Force Field Distribution with the G53a6 Gromos FF parameters
(adapted from the Geerke et. al paper in J Phys Chem B, 108 (2004)).
After temperature equilibration I performed a NPT run but in contrast to
the reported density of 1095 kg m-3 I always get values around 1108 kg
m-3. I used berendsen pressure coupling as well as reaction field for
treating long-range interactions with 0.8 / 1.4 cut-offs.
I looked through the Gromacs archive but couldnt find an answer for
this problem. Has anyone an idea what could be the reason for this result?
Thanks for any comments!
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