[AMBER] Query- Heating after Equilibration

From: Jagdeesh C <jagc666.gmail.com>
Date: Sun, 20 Jun 2010 11:46:19 +0530

Dear Amber Users,

I am trying to perform a few ps heating. I have the prmtop, heat.in, and
restart file which seem to look fine. However the heating simulation doesn't
work and the final files are not generated (no output). I have been trying
to rectify it but I seem to be going wrong somewhere. Can someone please
help me and let me where I might be going wrong?

Many thanks,
Jagdeesh


./sander.MPI -O -i heat_143d.in -o heat_143d.out -p 143d_sol.prmtop -c
min_143d.rst -r heat_143d.rst -x heat_143d.mdcrd -ref min_143d.rst

*heat_143d.in*

 &cntrl
  imin=0,irest=0,ntx=1,
  nstlim=50000,dt=0.002,
  ntc=2,ntf=2,
  cut=10.0, ntb=1,
  ntpr=500, ntwx=500,
  ntt=3, gamma_ln=1.0,
  tempi=0.0, temp0=300.0,
  ntr=1, restraintmask=':1-22',
  restraint_wt=1.0,
  nmropt=1
 /
 &wt TYPE='TEMP0', istep1=0, istep2=25000,
  value1=0.1, value2=300.0, /
 &wt TYPE='END' /


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Received on Sat Jun 19 2010 - 23:30:03 PDT
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