Hello,
I am trying to run a MMPBSA protocol in AMBER 11
using an input that worked fine in AMBER 10
just as example, the first minimisation step input:
---------------------
(c) Minimise
&cntrl
imin=1,
maxcyc=5000, ncyc=5000, ntmin=1, dx0=0.01, drms=0.001,
scee=1.2, cut=10.,
irest=0, ntrx=1, ntx=1,
ntb=1,
ntr=1,
&end
10.0
RES 1 252
END
END
-----------------
Can anybody tell me if the new version does not admit the old input format?
and the way to put in the new format?
Thank you so much
Fernando Blanco
Postdoctoral Researcher
MDG Group - Trinity College Dublin
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Received on Fri Nov 11 2011 - 05:00:02 PST
