AMBER Archive (2008)

Subject: AMBER: increasing temperature smoothly

From: Germain Vallverdu (germain.vallverdu_at_lcp.u-psud.fr)
Date: Fri Sep 19 2008 - 10:17:56 CDT

Dear amber users

I would like to know if the following input will do what I want. I would
like to start a simulation with temp0=100K and in the first 20000 steps,
I would like temp0 increase linearly from 100K to 300K and then keep the
value of 300K for the remainder of the run.

equilibration a volume constant thermalisation avec contrainte prot
 &cntrl
 nstlim=50000, dt=0.002,
 irest=0, ntx=1, t=0.0, ig=300708,
 ntpr=1000, ntwr=1000, ntwx=1000,
 tempi=100.0, temp0=300.0, ntt=3,
 ntb=1, ntp=0,
 ntc=2, ntf=2,
 cut=10.0
 ntr=1,
/
Keep protein fixed with weak restraints
10.0
RES 1 227
END
END
 &wt
 type='TEMP0',
 istep1=1,
 istep2=20000,
 istep2=0,
 imult=0,
 iinc=0,
 value1=100,
 value2=300,
/
 &wt
 type='END'
/

I got the following error message

PGFIO-F-252/formatted read/unit=5/operation attempted after end of file.
 File name = eq_v.in formatted, sequential access record = 34
 In source file _rgroup.f, at line number 175

Thanks

Germain 

-- 
Germain Vallverdu
Laboratoire de Chimie Physique
Université Paris Sud 11
germain.vallverdu_at_lcp.u-psud.fr
ma page perso <http://pagesperso.lcp.u-psud.fr/vallverdu/>
01 69 15 30 38 / 06 88 59 08 87
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