Hello dear Amber-Users,
I have a question which probably sounds a bit strange:
I am running a sander protocol which is giving me a restart-file every
NTWR-steps, in my case every 50.000 steps.
This is working well, my question is, whether I could tell sander to write a
rst.file also for step 0 - right at the beginning.
I know that this file would be the same as my input-pdb so normally this
doesn't make any sense, but I'm writing some scripts and therefore it would
be extremely useful for me to have this.
As an alternative, would it be possible to create a rst-file out of a
pdb-file? This would not be perfect, but help somehow.
All other solutions are more than welcome!
Thank you very much!
Julian
imin=0,nmropt=1,dielc=80.,
ntpr=50,ntwr=-50000,ntwx=50000,
ntb=0,cut=20,vlimit=10,igb=1,
ntt=3,gamma_ln=1000,nstlim=500000,dt=0.001,
pencut=-0.001,offset=0.09,
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Received on Thu Sep 22 2011 - 06:30:03 PDT
