AMBER Archive (2006)

Subject: Re: AMBER: heating process

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Fri Apr 28 2006 - 06:06:03 CDT

get rid of the first END

if you want to restraint 2 groups, list them
separately
WAT 1 1179
WAT 392 9999

r. a. wrote:

> 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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