Dear all,
I am using pmemd from amber8 to perform a restrained simulation with a
distance restraint.
I am using the nmropt option to do it.
It seems to work but there is a file fort.35 which is created during the
dynamics.
(sander from amber8 also creates this file)
This file seems to contain the same information as the DUMPAVE file.
Is it normal that I get this file ? And if so, what is its utility ?
Thanks in advance for your suggestion,
Fabien
My input file is :
*************************************************************************
***************************** md.in *****************************
*************************************************************************
100 ps MD production at constant T= 300K & P= 1Atm and coupling = 5..0
&cntrl
imin=0, ntx=7, ntpr=500, ntwr=500, ntwx=500, ntwe=500,
nscm=500,
ntf=2, ntc=2,
ntb=2, ntp=1, tautp=5.0, taup=5.0,
nstlim=50000, t=0.0, dt=0.002,
cut=9.0,
ntt=1,nmropt=1,
irest=1
&end
# Distance restraint
&wt type='DUMPFREQ', istep1=10, &end
&wt type='END', &end
DISANG=dist.900.in
DUMPAVE=dist900_vs_t
and the file DISANG is :
#
# 2 TRP CD2 37 ILE N 10
&rst
iat=36, 599, r1= 0.0, r2 = 9.0, r3 = 9.0, r4 = 999.0,
rk2=50.0, rk3=50.0, ir6=0, ialtd=0,
&end
--
__________________________________________________________________
Fabien Cailliez Tel : 01 58 41 51 63
Laboratoire de Biochimie Théorique e-mail : cailliez.ibpc.fr
IBPC 13, rue Pierre et Marie Curie
75005 Paris
__________________________________________________________________
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Received on Mon Jan 17 2005 - 11:53:00 PST
