[gmx-users] tutorial for "dual" alchemical transformation in gromacs?
s.stolzenberg at fu-berlin.de
Sun Nov 29 14:11:50 CET 2015
Dear Gromacs experts,
I am looking for a Gromacs tutorial to perform a "dual" alchemical
transformation in a water box, i.e. a mutation or any other alchemical
transformation, in which:
the nonbonded interactions between the environment and a molecule A
disappear as lambda goes from 0 to 1, and
the nonbonded interactions between the environment and a molecule B
Interactions between atoms A and B are to be excluded.
So far, I have been trying to use the Gromacs user guide to extend the
into such a "dual" transformation, but also because I am currently faced
with manually manipulating my topology file, this option is highly prone
to my own errors.
Would you be able to help?
With Thanks and Best Regards,
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