Drude minimization does not converge

From: Christian Jorgensen (chrisjorg_at_gmail.com)
Date: Fri Jan 13 2017 - 10:16:08 CST

Hello,

I am running an energy minimization on a membrane protein
prepared using Drude Prepper.

I can run the normal psf/pdb prior to turning it into Drude psf/pdb.

I am unable to run the first minimization with Drude on, as the energy at
step 0 is inf

ETITLE: TS BOND ANGLE DIHED IMPRP
              ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP POTENTIAL TOTAL3
    TEMPAVG PRESSURE GPRESSURE VOLUME
PRESSAVG GPRESSAVG DRUDECOM DRUDEBOND DRCOMAVG
    DRBONDAVG

ENERGY: 0 6915.9918 23501.9638 34656.5055
251.6123 9999999999.9999 31402.7078 0.0000 0.0000
9999999999.9999 9999999999.9999 9999999999.9999 9999999999.9999
9999999999.9999 9999999999.9999 9999999999.9999 9999999999.9999
1000000.0000 9999999999.9999 9999999999.9999 9999999999.9999
9999999999.9999 9999999999.9999 9999999999.9999

MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM

LINE MINIMIZER REDUCING GRADIENT FROM nan TO nan

LINE MINIMIZER BRACKET: DX 0 0 DU -nan -nan DUDX -nan -nan -nan

As said, this Drude psf/pdb structures come from an equilibrated structure.
I think the problem is with the placing of the Drude lone pairs.

Has anyone experienced this?

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