AMBER Archive (2007)

Subject: Re: AMBER: TIP5P water simulation using AMBER7

From: Biman Jana (bjana_at_sscu.iisc.ernet.in)
Date: Sun Nov 11 2007 - 08:21:56 CST

Yes, this is just a bulk simulation of TIP5P in NPT condition, nothing
else. please let me know your valuable suggestions where i am going wrong.

On Sat, 10 Nov 2007, Carlos Simmerling wrote:

> this is just TIP5P and nothing else?
>
> On Nov 10, 2007 9:57 AM, Biman Jana <bjana_at_sscu.iisc.ernet.in> wrote:
>
>> Hi,
>> I want to do TIP5P water simulation in NPT ensamble. After equlibrating
>> the system in the desied temperature using NVT ensamble i am swithing to
>> NPT simulation. After some steps ( ~ 1500000) i am getting the error
>> message like " For step number 1500000 vlimit exceeded" and the program is
>> getting stuck giving all the coordinate and velocity in the restart file
>> NAN. Please suggest me something. Below i am attaching the Simulation
>> controll file for NPT simulation i am using now.
>>
>> Here is the file
>>
>> &cntrl
>> IREST=1, IMIN=0, NMROPT=0, NTPR=100,
>> NTX=7, IG=71277, TEMPI=290, HEAT=5.0,
>> NTB=2, NTC=2, TOL=0.000001, NTF=2, NSNB=25,
>> NTT=1, TEMP0=290.0, DTEMP=5.0, TAUTP=0.5,
>> NTP=1, PRES0=1.0, COMP=44.6,TAUP=1.0,
>> NSTLIM=200000, T=0.0, DT=0.002,
>> CUT=8.0, SCNB=2.0, SCEE=1.2, DIELC=1.0,
>> DX0=0.01, DXM=0.5,
>> IBELLY=0, NTWX=0, NSCM = 1000,NTWR=500
>> &end
>> &ewald
>> SKINNB=1.5,
>> &end
>> &wt
>> TYPE='TEMP0',ISTEP1=1,ISTEP2=200000,VALUE1=290.0,VALUE2=290.0,
>> &end
>> &wt TYPE='END'
>> &end END
>>
>> Suggestions will be highly appreciated.
>>
>> Biman Jana
>>
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>
> 

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