AMBER Archive (2009)

Subject: [AMBER] minimisation with igb=10

From: Bala subramanian (bala.biophysics_at_gmail.com)
Date: Mon Mar 16 2009 - 10:43:10 CDT

Hello,

I am trying to do a minimisation with igb=10, i am submitting a parallel job
but it runs in one processor only. The following is my input. Kindly write
me what is going wrong.

STEP 1: minimization with PB
 &cntrl
  imin = 1, ntpr = 100, ntr = 1, restraint_wt = 50 , restraintmask =
':1-22', maxcyc =500, ncyc=300,
  ntmin =2, ntb = 0, igb = 10, cut = 12
 /

command line input
mpirun -np 12 sander.MPI -O -i ~/wild/min1.in -c wild_w.crd -p
wild_w.top -r min1.rst -o min1.out -ref wild_w.crd

Thanks,
Bala
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