Antw: [gmx-users] Quantum-mechanical calculation of Ryckaert-Bellemans constants

[Peter Friedel]

Hi,
I use GAMESS (http://www.msg.ameslab.gov/GAMESS/GAMESS.html) always in my quantum mechanical calculation. It is free for use.
But I had to modify the resulting energy values for transferring into any force field. the reason is, that quantum mechanical calculations summarize energies and inside the force field these energies separated into coulomb-, hydrogen bridging- and lennard jones parts (nonbonbing) and bonding energies. this makes the job difficult.
have a nice day, peter

Dr. Peter Friedel
Hohe Str. 6, 01069 Dresden
Institut für Polymerforschung Dresden e.V.
Tel.: 0351-4658289
Fax: 0351-4658565
email: friedel at ipfdd.de
>>> burnnick_g at rambler.ru 05.04.04 16.09 >>>
Hello all!
I'd like to calculate some Ryckaert-Bellemans constants for opls force 
field to import them in ffoplsaabon.itp.
Which quantum-mechanic program I can use? 
And how should I translate results of this program (energies) to 
constants?
And what kind of strategy can you suggest?
_______________________________________________
gmx-users mailing list
gmx-users at gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.