AMBER Archive (2005)

Subject: AMBER: problem with MD simulation

From: Ye Mei (ymei_at_itcc.nju.edu.cn)
Date: Tue Mar 01 2005 - 02:00:31 CST

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_at_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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