Hi,
Note your van der Waals energy is literally off the charts, indicating
you probably have overlapping atoms somewhere in your system. I'm
guessing you are doing this in explicit solvent, right? Since your
starting coordinates are in a bad configuration, they will be very
sensitive to how you're doing your minimization. Can you post your
complete MDIN file?
-Dan
On Thu, Jun 2, 2011 at 12:01 AM, Praapti Jayaswal <praapti.gmail.com> wrote:
> VDWAALS = ************* EEL = -102078.8972 HBOND =
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Received on Thu Jun 02 2011 - 04:30:04 PDT
