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.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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Received on Sun Sep 21 2008 - 05:07:48 PDT
