[gmx-users] Shift parameter
ANick at t-online.de
Wed Jul 16 13:58:00 CEST 2003
Dear gromacs users,
I have also changed my input parameters of mdrun
for vdwtype and coulombtype from "cut-off" to "shift"
to decrease the potential smoothly to zero.
Similar to what was reported by Cristian some days
ago I observe an increase in the box fluctuations
during a variable shape MD run on cubic boxes
of PE. I do not have an explanation for this.
From my point of view the opposite should happend:
smooth reduction to zero potential should decrease
the fluctuations (as written in the manual,p.53)
Can somebody give any explanation for this?
My system: PE box of 4.5nm edge length (no charges)
Parrinello Rahman anisotropic pressure control
dt = 0.0005
rlist = 1.2
vdwtype = shift
rvdw_switch = 1.1
rvdw = 1.2
Thanks for any suggestions,
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