On Thu, Jun 07, 2012, Asma Abro 28-FBAS/MSBI/F09 wrote:
>
> I am having trouble in minimization. It seems it got stuck at a point, no
> error messages but its not moving further. Any suggestions?
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 NaN NaN 5.8908E+01 O 23176
>
> BOND = 446645.5044 ANGLE = 1672.6266 DIHED = 3358.8277
> VDWAALS = ************* EEL = -73662.8982 EGB = NaN
> 1-4 VDW = 999.3677 1-4 EEL = 11112.3672 RESTRAINT = 0.0000
You input structure is bad, and probably has two atoms on top of each other.
Use the "checkoverlap" command in ptraj to search for bad contacts.
....dac
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Received on Thu Jun 07 2012 - 05:00:03 PDT
