AMBER: problem with MD simulation

From: Ye Mei <ymei.itcc.nju.edu.cn>
Date: Tue, 1 Mar 2005 16:00:31 +0800

Dear amber users

I followed the tutorial of DNA simulation and perform the minimation and md simulation of a acetic acid.
In the second md step, it stops with the followin error message:
 NSTEP = 11400 TIME(PS) = 42.800 TEMP(K) = 297.51 PRESS = -205.3
 Etot = -5006.8792 EKtot = 1129.4954 EPtot = -6136.3746
 BOND = 0.7220 ANGLE = 2.2301 DIHED = 7.3177
 1-4 NB = 0.2971 1-4 EEL = -103.9216 VDWAALS = 905.0687
 EELEC = -6948.0886 EHBOND = 0.0000 RESTRAINT = 0.0000
 EKCMT = 582.8635 VIRIAL = 669.5663 VOLUME = 19555.3011
                                                    Density = 0.9750
 Ewald error estimate: 0.3798E-04
 ------------------------------------------------------------------------------

 vlimit exceeded for step 11426 ; vmax = 60309066.7197193

     Coordinate resetting (SHAKE) cannot be accomplished,
     deviation is too large
     NITER, NIT, LL, I and J are : 0 0 3 1 4

     Note: This is usually a symptom of some deeper
     problem with the energetics of the system.

Does anyone know how to solve this problem?

      
                                 
Best regards,

Ye Mei
ymei.itcc.nju.edu.cn
Institute of Theoretical and Computational Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
P.R.China
2005-03-01

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Received on Tue Mar 01 2005 - 08:53:00 PST
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