AMBER Archive (2005)

Subject: Re: AMBER: strange VDWAALS and EEL energies calculated by pbsa

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Fri Apr 22 2005 - 11:05:42 CDT

Yes, I noticed this too and Ray Luo was able to find the problem.
You should contact him (but first make sure you have installed all
of the patches for pbsa).
Carlos

Fabien Cailliez wrote:

> Dear all,
>
> I have seen strange behavior in pbsa results.
> The VDWAALS energy is always set to 0 and the EEL energy is equal to
> the ERF energy.
> I did not manage to track the problem into the code. Has anyone ever
> noticed this problem ?
>
> Thanks in advance,
> Fabien
>
> Here are the input file and the results :
>
> File generated by mm_pbsa.pl. Using PB
> &cntrl
> ntf = 1, ntb = 0,
> igb = 10, dielc = 1.0,
> cut = 99999.0, nsnb = 99999,
> scnb = 2.0, scee = 1.2,
> imin = 1, maxcyc = 0, ntmin = 2,
> &end
> &pb
> epsin = 1.0, epsout = 78.5,
> istrng = 0.15, radiopt = 0,
> sprob = 1.4, space = 0.5,
> maxitn = 500
> npbverb= 1
> &end
>
>
> FINAL RESULTS
>
>
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 8.3130E+03 1.8081E+01 1.0436E+02 C 2133
>
> BOND = 605.6470 ANGLE = 1658.2508 DIHED =
> 2069.9663
> VDWAALS = 0.0000 EEL = -3355.8325 ERF =
> -3355.8325
> 1-4 VDW = 777.0003 1-4 EEL = 9849.1122 RESTRAINT =
> 0.0000
>
>
>

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