Hello,
I am a new Amber user and I was wondering if it's at all possible to reduce
computation time by changing the nrespa variable (or some form of multiple
time stepping) when running an MD production run of 4ns with constant
pressure using periodic boundary conditions of 600 small molecules using
Amber 11. My input file looks as follows, however, when using sander it
tells me nrespa must be 1 if ntp>0. However, using nrespa=1 will not help
me further reduce computation time. Is nrespa>1 only used with NVT or no
periodic boundary conditions?
&cntrl
imin = 0, irest=1, ntx=5,
ntb=2, ntp=1, taup=1.0,
pres0= 1.0,
ig=-1
cut = 20.0,
ntc=2, ntf=2,
temp0=300.0,
ntt=3, gamma_ln=5,
nstlim= 2000000, dt =0.002,
ntpr=100, ntwx= 100, ntwr = 1000,
nrespa=2
&end
Any helpful explanation would be greatly appreciated. I tried looking for
any examples online but couldn't find any with ntp=1, I apologize if this
question has been asked before.
Sasha
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Received on Sat Nov 26 2011 - 15:00:03 PST
