Dear Amber users !
I have a problem minimising the membrane system using pmemd.cuda with two
following protocols:
Memgen AMBER minimization with restraints
&cntrl
nmropt = 0,
imin = 1,
maxcyc = 1000,
ncyc = 500,
&end
and then
minimize
&cntrl
imin=1,maxcyc=10000,ncyc=5000,
ntb=1,ntp=0,
ntf=1,ntc=1,
ntpr=50,
ntwr=2000,
cut=10.0,
/
Briefly the energy is going to very high vales especially in the vdw term
by the end of the calculation.
Then I run it locally using sanders and everything is OK.
What should be adapted in the scripts in order that it works correctly with
gpu ?
Many thanks in advance
Enrico
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Received on Fri Mar 29 2024 - 08:00:02 PDT
