Dear amber users,
When i tried to do constrained equilibration run,i found that the bases
were found to be puckered.i don't understand why & how it is happening!? I
will be thankful for any suggestions regarding this
Here is my input
&cntrl
nrun=2, nstlim=1000, ndfmin=6, ntcm=1,
nscm=1, init=3, t=0, ntc=2,
dt=0.001, temp0=20.0, tempi=0.0,
ntx=1, ntt=1, tautp=0.10,
tauts=0.10, ntp=1, pres0=1.0,
comp=44.6, ntc=3, tol=0.0001, dielc=1.0,
imgslt=0, iftres=1, imin=0,
irest=0, ntxo=1, ntpr=50, ntwx=1000, ntwv=1000,
ntwe=1000, ntwxm=1000, ntwvm=1000,
ntwem=1000, ioutfm=0, ntb=2, idiel=1,
cut=9.0, ntnb=1, nsnb=25,
ntid=0, scnb=2.0, scee=1.2, ichdna=0,
ntp=1, taup=0.2, ntf=3, iewald=1,
dtemp=0.0, ntu=1, kform=1, ipol=0,
heat=0.0, ndfmin=0, natrcm=0,
ntr=1, ivcap=0, fcap=0.0,
&end
57.603 45.306 43.145 90.0 90.0 90.0
57.603 45.306 43.145 4 0 0 0
.000001
group no 1
500
RES 1 24
END
END
regards,
Madhu
Received on Sat Jan 12 2002 - 21:03:50 PST
