Hi,
I am dealing with a protein system simulation. The protocol we follow
consists of 3 heating stages. 0-100 nvt ensemble with restraint of 100 ,
100-200 nvt with restraint 25 and 200-300k NPT with no restraints. I have
used irest=0 and ntx=1 for all these stages. Would this cause a problem in
the simulations? Is it compulsory to restart the simulation in the second
and thirst part of heating?
Kindly advise.
Regards,
Jenny
--
Jenny R.S
Sir Syed College,
Taliparamba,
Kannur,
Kerala
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 28 2021 - 06:30:04 PDT
