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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jul 11 2007 - 06:07:31 PDT
