Hi,
I am trying to use amber7 to run a constant pressure simulation with TIP5P
as the solvent. I did this successfully for TIP4P solvating with the
preequilibrated box of TIP4P. Since there is not an equivalent for TIP5P
I am trying to obtain such a box. I have tried many things, heating over
longer times (from 50-1000ps), trying NTT=1 and 4, as well as removing
translational motion more that every 1000 steps. Also, I have tried to
run a constant volume simulation first, but when I try to run constant
pressure from the output it still fails.
Here is an example of one input file I have tried:
heating tip5p box of water
&cntrl
IREST=0, IMIN=0, NMROPT=1, NTPR=5000,
NTX=1, IG=71277, TEMPI=5.0, HEAT=5.0,
NTB=2, NTC=2, TOL=0.0005, NTF=2, NSNB=25,
NTT=4, TEMP0=300.0, DTEMP=5.0, TAUTP=0.25,
NTP=2, PRES0=1.0, COMP=44.6,
NSTLIM=300000, 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=500, NSCM = 100,
&end
&wt
TYPE='TEMP0',ISTEP1=1,ISTEP2=250000,VALUE1=5.0,VALUE2=300.0,
&end
&wt
TYPE='TEMP0',ISTEP1=250001,ISTEP2=300000,VALUE1=300.0,VALUE2=300.0,
&end
&wt TYPE='END'
&end END
Any help would be greatly appreciated,
Thanks,
Sarah
Received on Wed Jul 03 2002 - 12:47:41 PDT
