AMBER Archive (2007)

Subject: AMBER: TIP4P MD simulations

From: Hashem Taha (hashemt_at_gmail.com)
Date: Mon Jul 09 2007 - 12:53:28 CDT

Hi There,

i am trying to do MD simulation on a monosaccharide in TIP4P water. I
have tried the simulation with TIP3P and it worked perfectly. Using
the same input files but with TIP4P did not work because of the
nonbonded cutoff of 8 angstroms. So i changed the cut from 8 to 7.5,
and the simulation started. however, after about 14 ns of the
simulation, it stopped and i received an error at the end of the
output file:

"cutoff list exceeds largest sphere in unit cell!"
"big problems with imaging!"

has anyone encountered this problem before.

If you have any suggestions as to what i might be doing wrong.

Also, throughout the output file, there are messages at some time steps that say

"vlimit exceeded for step *****"

please help

HT
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