Dear Shaunak,
Shaunak Potdar wrote:
> Is it possible to perform thermodynamic integration using Moldy to
> determine the free energy of a system? Are there any templates for
> that?
Of course it is possible to perform thermodynamic integration with Moldy
just as with any MD code. But I really do not understand what you mean
by a "template". If you are expecting any scripts or output tools which
just print a number you will be disappointed. This is not an automated
process and you need to set up and organise the calculations by hand.
sincerely
Keith Refson
--
Dr Keith Refson,
Building R3
STFC Rutherford Appleton Laboratory
Harwell Science and Innovation Campus
Chilton
Didcot
Oxfordshire OX11 0QX
T: 01235 778023 Keith.Refson@
F: 01235 445720 @stfc.ac.uk
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