Dear All
I m tring to see the thermo effect on my structure through different stages with helping these scripts;
# Heating to 70 K with constant pressure
&cntrl
imin=0, irest=0, nmropt=0,
ntpr=50, ntwr=1000, ntwx=1000, iwrap=0
ntx=1, ntf=2, ntc=2, tol=0.00000001,
ntb=2, igb=0, ntr=1,
ntp=1, pres0=1.0, taup=1.0,
ntt=3, gamma_ln=1.0,
tempi=0.0, temp0=70.0,
nstlim=100000, dt=0.001,
&end
END
# water restraint
50.0
WAT 392 9999
END
END
But when I m runing that i have this error rfree: Error decoding variable 2 2 from...Actually I want to restraint solute(water) in positions but it seems it doesnt work...could any one help me to find where s my problem?...after minimization I have 11178 water...it goes from 392-9999 and 1-1179.I want to restraint all water but it seems I just can do it for part1...Is there anything else that I can do?
Regards
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Received on Sun Apr 30 2006 - 06:07:08 PDT
