yes sir thanks.
On Tue, Nov 28, 2017 at 4:27 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> GMAX is on atom 6484, NAME = C, so look at that atom and its neighbors
> for the structure and atom types involved.
>
> Bill
>
>
> On 11/28/17 3:01 AM, Rana Rehan Khalid wrote:
> > Dear All
> >
> > I want to minimize the structure but when simulation start the values of
> > VDWAALS not show. is it due to poor starting structure or structure have
> > more clashes. KIndly tell hoe i can remove the clashes through MD
> > simulation. Regards
> >
> > NSTEP ENERGY RMS GMAX NAME NUMBER
> > 1 3.3484E+18 9.6235E+17 4.9465E+20 C 6484
> >
> > BOND = 5320.4918 ANGLE = 24456.6551 DIHED =
> > 20708.3171
> > VDWAALS = ************* EEL = -645997.9707 HBOND =
> > 0.0000
> > 1-4 VDW = ************* 1-4 EEL = 56119.7849 RESTRAINT =
> > 0.0000
> >
> > thanks
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Received on Tue Nov 28 2017 - 03:30:04 PST
