On Fri, Jan 28, 2011, mish wrote:
> I tried to do QM/MM-GBSA calculation directly over the trajectory by setting
> imin = 5, maxcyc=1. I tried to the way described in one of the previous
> post http://archive.ambermd.org/201012/0510.html
>
> My first snapshot seems to run fine but after that I am getting convergence
> problem for SCF calculation.
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 5.7854E+17 2.6700E+17 6.0242E+19 O 16760
>
> BOND = ************* ANGLE = 380659.4980 DIHED =
> 14424.2567
> VDWAALS = ************* EEL = 163422.6168 EGB =
> -2195805.9753
> 1-4 VDW = ************* 1-4 EEL = -5450.7695 RESTRAINT =
> 0.0000
> PM3ESCF = 2227.5540
> minimization completed, ENE= 0.57854326E+18 RMS= 0.267003E+18
> minimizing coord set # 3
This looks like a problem with the trajectory file. Was it created (say) by
stripping waters using ptraj? If so, did you use the "nobox" flag on the
trajout line?
If this doesn't help, we need to find out more about how you created the input
trajectory file.
...dac
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Received on Fri Jan 28 2011 - 05:30:04 PST
