[gmx-users] switch

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Sat Mar 6 01:55:01 CET 2004

Another thing I notice is if I set epsilon_r to 80 it works just fine.
That doesn't make sense to me since I am switching the interaction to
zero at the cutoff distance. Please Help I'm stuck!!!!!!


-----Original Message-----
From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]
On Behalf Of Ilya Chorny
Sent: Friday, March 05, 2004 4:22 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] switch

I can't seem to stabilize my system using switch as my coulombtype in
conjunction with a Berendsen pressure coupling.

Coulombtype = switch
rcouloumb = 1.4
rcouloumb_switch = 1.2
tau_p = .5 - 3.0

If I change tau_p to 4.0 it works just fine but that seems like it's to
high of a number a causes large fluctuations in the pressure. My
temperature fluctuations are high as well (rmsd 50K).

Tau_t = .1

If I change it to coulombtype to shift or pme it works just fine. 

Any ideas?




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