Even after heating the temperature gradually as suggested , it gives the
same error message in my md.out file .
Thanks for your suggestion .
John
On Sat, Jan 2, 2010 at 10:32 AM, xmzpzengs <xmzpzengs.gmail.com> wrote:
> 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 - 08:30:02 PST
