Hi,
> However, I got a problem in step 2 where the atom is supposed to
> disappear.
The problem is here:
> &cntrl
> imin=0, ntb=2, ntx=5, irest=1,
> cut=8.0, ntp=1,
> temp0=310.0, ntf=1, ntc=2,
> ntt=3, gamma_ln=5.0,
> nstlim=500000, dt=0.002, iwrap=1,
> ntpr=500, ntave=500,
> icfe=1, clambda=0.04691,
> /
you need to set ifsc=1 on both processes, otherwise they will not know how
to communicate with each other and your softcore side waits forever for a
reply from the other process.
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 19 2012 - 07:30:02 PDT
