AMBER Archive (2005)

Subject: AMBER: distance restraint and file fort.35

From: Fabien Cailliez (Fabien.Cailliez_at_ibpc.fr)
Date: Mon Jan 17 2005 - 05:34:00 CST


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_at_ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
__________________________________________________________________

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