[gmx-users] C6 constant units

[Florian Dommert]

* Vitaly V. Chaban <vvchaban at gmail.com> [2009-06-26 23:31:38 +0300]:

>Hi,
>
>In what units C6 constants are present in the force field files?

Hm.... [ C6/r^6 ] should yield an energy unit, so perhaps kJ * nm^6 / mol ??
However the C6 constants in the force field fields correspond to
different parameters of the LJ potential depending on the combination
rule. In the manual it is described which kind of C6 you have to supply
corresponding to the used combination rule 1,2 or 3, and I think there
are also the corresponding units mentioned.

/Flo

>
>Thank you,
>Vitaly

>_______________________________________________
>gmx-users mailing list    gmx-users at gromacs.org
>http://lists.gromacs.org/mailman/listinfo/gmx-users
>Please search the archive at http://www.gromacs.org/search before posting!
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-users-request at gromacs.org.
>Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-- 
Florian Dommert
Dipl.-Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

Tel: +49 - 711 / 6856-3613
Fax: +49 - 711 / 6856-3658

EMail: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

!! PGP-ENCODED emails preferred !!
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/pgp-signature
Size: 194 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090627/0f4407ad/attachment.sig>