Dear Amber Users,
I need help regarding doing thermodynamic integration in Amber. I am
confused when to give the TI commands. In the tutorial A9 i.e.,
"Thermodynamic integration using softcore potentials". Do we need to give TI
commands in the first minimisation file itself or do we need to perform the
minimisation, equilibration and then give the TI commands in the production
file. Thank you in advance.
Hymavathi,
MS(Pharm),
NIPER,
Mohali,
INDIA.
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Received on Fri Apr 02 2010 - 23:30:02 PDT
