[18-III-2013]
Hi Thomas,
>> 2) And also, in the in gas phase transformation ("organic molecule" in
>> vacuo into "nothing" in vacuo), what options should I specify in V0 and V1
>> and what coordinate and topology files should I use for the end state?
> You dont need to do this anymore. The tranformation keeps internal
> energies intact, so the dG for solute->nothing always equals 0.0.
... so, you mean that I don't really need to do the "in gas phase" step to close the thermodynamic cycle???
> You do need to do the vacuum charge removal for the solute though. That
> can be avoided by switching to one-step transformations if you want to.
When you say that I need to do the vacuum charge removal for the solute, you mean in vacuo?
And then, if I wish to avoid this step (the in vacuo), should I do the one-step (charges + van der Waals) transforation in explicit solvent?
Thanks and sorry for asking again.
Kepa K.
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Received on Mon Mar 18 2013 - 10:00:03 PDT
