AMBER Archive (2003)

Subject: RE: AMBER: question on LJ parameters for molecules

From: Yong Duan (yduan_at_udel.edu)
Date: Mon Jul 14 2003 - 22:52:27 CDT

I would intuitively think you may have to develop by yourself, or I
could be ignorant.

yong

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of Ioana Cozmuta
Sent: Monday, July 14, 2003 8:39 PM
To: amber_at_scripps.edu; Computational Chemistry List
Subject: AMBER: question on LJ parameters for molecules

Hi,

I would like to know where is the best place to look for Lennard Jones
parameters for molecules (and not atoms) for example for CH_3CN, HC_3N,
C_2H_5N. Thus I need LJ sigma and epsilon parameters for molecules and
not
individual atoms.

Any reference, link, suggestion would be more than helpful!
THanks,
Ioana

************************************************************************
****
* Ioana Cozmuta, PhD *
*
* NASA-AMES Research Center * "Gravitation can not be held
responsible*
* Mail Stop 230-3 * for people falling in love"
*
* Moffet Field,CA 94035 *
*
* phone: (650) 604-0993 * Albert
Einstein*
* fax: (650) 604-0350 *
(1879-1955) *
************************************************************************
****

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu