Dear Amber users,
I have two questions related to the usage of ' IWRAP '
tag in Sander.
1. Does this IWRAP has anything do with the energetics of the system?. I am
running a system with position restraint ( 1 kcal/mol ) of few molecules.
When i run the system with IWRAP=1, restraint energy shoot up to a very high
value which leads to instability of system. But when I used IWRAP=0,
system is running fine.
2. In another case, a system with protein in organic solvent, protein is
flying out of the box when IWRAP = 1. But the system seems to be running
fine with IWRAP =0.
Thanks in advance
Sincerely
Aneesh
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Received on Fri Jul 30 2010 - 23:00:03 PDT
