Re: [AMBER] acetone as solvent for simulation

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Thu, 26 May 2016 08:11:38 +0200

Dear Shilpa Gupta,

> Can we create different solvent box such as acetone, benzene in
> amber for simulation.

See http://q4md-forcefieldtools.org/REDDB &
     http://q4md-forcefieldtools.org/REDDB/download.php

Search project(s) by
-- R.E.DD.B. code (if known)
-- Molecule keyword
-- Molecule name
-- Author lastname
-- Theory level/Basis set
         Text acetone

See
Project name Organic solvent
Project code W-46

Project name Organic solvent
Project code W-47

Project name Organic solvent
Project code W-48

Project name Organic solvent
Project code W-49

that could provide you a starting point...

You could also use R.E.D. Server Dev.
  http://upjv.q4md-forcefieldtools.org/REDServer-Development
to create your own model; see:
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/
  and
http://q4md-forcefieldtools.org/REDServer-Development/popup/popkeyword.php

See also the keywords: METHOD_OPTCALC, BASSET_OPTCALC, METHOD_MEPCAL,
BASSET_MEPCALC
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/System.config
(new DFT are now implemented: BLYP, WB97XD, B97D, B97D3; related to
dispersion)

regards, Francois


           F.-Y. Dupradeau
                 ---
http://q4md-forcefieldtools.org/FyD/


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 25 2016 - 23:30:03 PDT