On Fri, Sep 25, 2020, Xinye Wang wrote:
>I am running minimization for protein-ligand system, its showing the following error after step 2000
>
> BOND = 892134.9355 ANGLE = 6431.5058 DIHED = 4461.1631
> VDWAALS = 480066.2046 EEL = -170572.5894 HBOND = 0.0000
Your bond and vdW energies are very high. Use the check action in
cpptraj to look for bad bonds and close contacts. You will probably
need to fix at least some of those problems.
As Elvis indicated, try a much smaller value for your restraint weight,
reducing it by about two orders of magnitude.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 25 2020 - 05:00:02 PDT
