thank you for your quick answer,
but sorry, i didn't precise : i still use AMBER 5 ...
in that version, there is no organic nor alcoholic solvent.
so, if you could give me some information, it would be nice.
i'm looking for an equilibrated box of a 3 or 6 centers all-atom model of methanol, for AMBER 5.
best regards,
Marc Dobler
> >
> > i would like to make simulations in an alcoholic box.
> > before spending some time to build a new box,
> > maybe it is possible to find one available, which is already equilibrated.
> >
> > here shall i find such one (all-atom model, methanol and/or ethanol box) ?
>
> See Section 2.7 ("Solvent models", pp. 20-21) of the Amber7 Users' Manual.
> In particular, on p. 21 there are detailed instructions for setting up a
> simulation in methanol.
>
> ...dac
>
Received on Mon Aug 05 2002 - 01:46:17 PDT
