AMBER Archive (2006)

Subject: AMBER: heating process

From: r. a. (
Date: Fri Apr 28 2006 - 00:56:06 CDT

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
 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,
  # water restraint
WAT 392 9999
  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 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?


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