2010-01-05
Dear John,
I think you should minimize your system sufficiently, for exmaple, increase the minimize steps. In addtion, you should heat up your system carefully and slowly,
for example, seperate the process into some sub-process, 0K-50K, 50K-150K, 150K-300K. Meanwhile, you should also reduce the constraint step by step, for example, side-chain, backbone, or even more steps.
Good luck
------------------
Jackie. J. Shen
------------------------------------Original----------------------------------
From: John S
Sent: 2010-01-02 23:15:47
To: AMBER
Cc:
Subject: [AMBER] vlimit exceeded
Dear Amber users,
While running NVT molecular dynamics production run I get the following
error messages in my md.out file :
vlimit exceeded for step 14024; vmax = 1999.5604
vlimit exceeded for step 14025; vmax = 47616.4710
vlimit exceeded for step 14026; vmax = 4368.5140
vlimit exceeded for step 14027; vmax = 9412.1124
vlimit exceeded for step 14028; vmax = 7444.361
My md.in file :
md
&cntrl
imin=0, ntx=1,
irest=0, ntxo=1,cut=15.0, tempi=300.0,
ntpr=1000, ntwx=1000, ntwe=1000,
nstlim=10000000,tautp=2, temp0=300.0,
dt=0.001, nscm=100,
igb=0, ntb=1,ntp=0, ntt=1, nsnb=20,
Thanks for your help and suggestion .
John.
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Received on Mon Jan 04 2010 - 17:00:03 PST
