Its not clear what your issue is here. Does the energy eventually decrease
during the minimization or does the run crash? Do you receive any
warnings/errors?
-Dan
On Mon, Apr 8, 2024 at 6:04 AM AMANPREET KAUR via AMBER <amber.ambermd.org>
wrote:
> Dear Amber community,
> During the minimization of protein, the VDw and ELE are showing asterisk
> (*) values meaningly that the virtual box for calculating energy is
> exceeded by 30 Angstrom. I am giving the input as well as output file
> glimpse below. Any help will be appreciated.
> *Input*
> initial minimisation of solvent
> &cntrl
> imin=1, maxcyc=20000, ntmin = 2,
> ntx = 1, ntc = 1, ntf = 1,
> ntb = 1, ntp = 0, ncyc = 500,
> ntwx = 250, ntpr = 250,
> ntr = 1, cut = 10.0
> /
> Hold the protein fixed
> 500.0
> RES 1 193
> END
> END
> *Output glimpse*
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 500 -1.0356E+08 3.1570E+11 9.1527E+13 H2 4910
>
> BOND = 14319.4400 ANGLE = 804.5621 DIHED =
> 3642.3795
> VDWAALS = 24359.9107 EEL = -292615.4049 HBOND =
> 0.0000
> 1-4 VDW = 1067.0455 1-4 EEL = ************* RESTRAINT =
> 43.0606
> EAMBER = *************
> Thanks
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>
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Received on Sun Apr 14 2024 - 09:30:02 PDT
