Dear Sir,
I was trying to do the bulk water simulation with tip5p model. I
have first equilibrated the system at constant volume simulation to 300K.
Then i was running NPT simulation, it is showing the error after some
steps
" vlimit exceeded" and after that all the quantity is becomung NAN and
simulation is getting stuck. I have attached the simulation controll
parameter file (AMBER7) used in the simulation. Can you please let me know
where I am going wrong. I have also simulate the DNA (may be 12 base pairs
long) with TIP5P water also. I have the simulation controll file for TIP3P
water. But that is not working for TIP5P case, giving the error mentioned
above. I will be very much grateful to you, if you suggest me something so
that i can come out of the problem. Thanking you.
Biman Jana
Here is the input file
&cntrl
IREST=1, IMIN=0, NMROPT=0, NTPR=100,
NTX=5, IG=71277, TEMPI=300, HEAT=5.0,
NTB=2, NTC=2, TOL=0.0005, NTF=2, NSNB=25,
NTT=1, TEMP0=300.0, DTEMP=5.0, TAUTP=1.0,
NTP=1, PRES0=1.0, COMP=44.6,TAUP=0.5
NSTLIM=100000, 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=10, NSCM = 1000,NTWR=500
&end
&ewald
SKINNB=1.5,
&end
&wt
TYPE='TEMP0',ISTEP1=1,ISTEP2=100000,VALUE1=300.0,VALUE2=300.0,
&end
&wt TYPE='END'
&end END
--
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Nov 11 2007 - 06:07:10 PST
