you must heat your system slowly.
set tempi=0 temp0=300
try again.
------------------
Name：Zeng Zhi-Ping Ph.D
Email：zengzhiping.xmu.edu.cn
interest: organic phosphorus chemistry and drug design
software：DOCK6.2;AUTODOCK4.0;AMBER10;
address：Department of Chemistry, Xiamen University,
the Key Laboratory for Chemical Biology of Fujian Province,
Xiamen 361005, People’s Republic of China
2010-01-02
-------------------------------------------------------------
发件人：John S
发送日期：2010-01-02 23:15:55
收件人：AMBER
抄送：
主题：[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 Sat Jan 02 2010 - 08:00:02 PST
