Thanks a lot! We found the clashes that residue was making with the side
chains of another residue!
On Thu, Jun 2, 2011 at 4:47 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> 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 =
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 02 2011 - 22:00:03 PDT
