AMBER Archive (2005)

Subject: AMBER: vlimit heat

From: Gustavo Pierdominici Sottile (gsottile_at_unq.edu.ar)
Date: Wed Mar 09 2005 - 11:36:30 CST

Hi,
   I have send the mdin file , because as soon as I start the heating the
vlimit problem appears. David told me to try a smaller constraint on the CA
atoms, and set nstlim to 1000 or so, and ntpr=1. I did it but the problem
still appears. I paste here some parts of the output
 NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 7.53 PRESS = 0.0
 Etot = -90840.3898 EKtot = 579.5673 EPtot = -91419.9571
 BOND = 11903.2800 ANGLE = 1077.9150 DIHED = 2852.0079
 1-4 NB = 1404.9959 1-4 EEL = 5894.2152 VDWAALS = 31044.5505

vlimit exceeded for step 228; vmax = 370.572092
 NSTEP = 229 TIME(PS) = 0.229 TEMP(K) = 736.00 PRESS = 0.0
 Etot = -33933.3417 EKtot = 56630.3660 EPtot = -90563.7076

 vlimit exceeded for step 229; vmax = 1279859.27
 NSTEP = 230 TIME(PS) = 0.230 TEMP(K) =********* PRESS = 0.0
 Etot = ************ EKtot = ************ EPtot = -652644.3060

I saw the images and water molecules that form a ball at the beggining,
appears everywhere. Perhaps the solution is to constrain the solvent, but
this is done by default using ivcap=0.
Thanks in advance
Gustavo

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