On Wed, Aug 31, 2022, Christian Seitz via AMBER wrote:
>2. I can make it through two short rounds of minimization, using a couple
>hundred cycles total. The final energy is pretty low:
>
> Maximum number of minimization cycles reached.
>
>
> FINAL RESULTS
>
>
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 80 -1.0728E+06 2.1341E+01 1.0576E+04 O2 6984
>
> BOND = 589516.2494 ANGLE = 4608.9671 DIHED = 3317.8961
> VDWAALS = 174751.9838 EEL = -1839252.0573 HBOND = 0.0000
> 1-4 VDW = 1490.7925 1-4 EEL = -7562.9974 RESTRAINT = 0.0000
> CMAP = 350.6766
Your bond energy is very high, so you probably have a bad bond somewhere,
which doesn't go away on minimizaiton. Use the checkstructure action in
cpptraj to look at bond lengths.
....dac
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Received on Thu Sep 01 2022 - 05:00:28 PDT
