If you are not also getting an SCF convergence error, then try minimizing
the system first. The system is clearly in a "bad" configuration at NSTEP =
1 (from 0K to 900K!!!).
Otherwise, double check your qm region (try write_pdb = 1) and qm charge as
well as the appropriateness of your choice of Hamiltonian.
Regards,
Brian
On Mon, Dec 16, 2013 at 9:06 AM, Fengxue Li <lifx916.126.com> wrote:
> Dear Amber users
> While running amber QM/MM in heating the temperature gradually ， I get
> the following
> error messages (in red colour) in my heat.out file :
> NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 915.41 PRESS =
> 0.0
> Etot = -203128.2833 EKtot = 155089.4853 EPtot =
> -358217.7686
> BOND = 366.6752 ANGLE = 1456.1494 DIHED =
> 2473.1068
> 1-4 NB = 2335.8593 1-4 EEL = 29727.0194 VDWAALS =
> 60558.7460
> EELEC = -453688.6635 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> PM6ESCF= -1446.6612
> Ewald error estimate: 0.5563E-02
>
> ------------------------------------------------------------------------------
>
>
> vlimit exceeded for step 1; vmax = 71.9072
>
>
> NSTEP = 2 TIME(PS) = 0.001 TEMP(K) = 877.99 PRESS =
> 0.0
> Etot = -159983.3139 EKtot = 148748.3470 EPtot =
> -308731.6609
> BOND = 368.1739 ANGLE = 1453.7793 DIHED =
> 2472.8869
> 1-4 NB = 2335.6452 1-4 EEL = 29729.0490 VDWAALS =
> 60694.4123
> EELEC = -404399.3305 EHBOND = 0.0000 RESTRAINT =
> 0.0000
> PM6ESCF= -1386.2770
> Ewald error estimate: 0.6197E-02
>
> ------------------------------------------------------------------------------
> my heat.input
> QMMMMD
> &cntrl
> imin=0, irest=0, ntx=1,
> nstlim=400, dt=0.0005,
> ntc=2, ntf=2, cut=10.0,
> ntt=3, gamma_ln=1.0,
> ntb=1,ifqnt=1,
> tempi=0.0, temp0=300.0,
> ntpr=1,
> /
> &qmmm
> qmmask=':179,238,229,292&!.CA,C,,HA,O,N,HN,H | :720-724',
> qmcharge=-1,
> qm_theory='PM6',
> qmshake=1,
> qm_ewald=1, qm_pme=1,
> /
> Can anyone help me?Thanks for your help in advance.
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Center for Integrative
Proteomics Room 308
Graduate Program in Chemical Physics : 174 Frelinghuysen Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Mon Dec 16 2013 - 06:30:04 PST
