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
