Dear All,
Nice to be back in Amber (Amber16). Some initial questions:
1) Is there any example how to run an absolute free energy calculation with
pmemd and with explicit solvent using
22.1.6.1. Free Energy using linear scaling 22.1.6.2.Absolute free energy
using soft core (numbers refer to amber16 manual) methods.
So for example: how to calculate the absolute solvation energy of ethanol
in water using these two methods.
2) Assuming that one repeats the classical calculation above but now using
QM/MM with QM=DFTB and QM part consisting of the ethanol molecule. How
should one proceed here? Any examples?
Terveisin, Markus
--
--www=http://www.iki.fi/markus.kaukonen
--Markus.Kaukonen.iki.fi
--office: www.helsinki.fi/kemia/svenskakemen/index_eng.html
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
--tel: h 045-1242068
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Received on Wed Aug 24 2016 - 01:30:02 PDT
