Re: AMBER: neutral residues

From: tim <tim.mmb.pcb.ub.es>
Date: Mon, 26 Apr 2004 16:26:09 +0200

> Can you tell any references for calculating charges?
1.) the amber manual appendix
2.) A well-behaved electrostatic potential based method using charge
restraints for deriving atomic charges:
     the RESP model Christopher I. Bayly, Piotr Cieplak, Wendy Cornell,
Peter A. Kollman;
     J. Phys. Chem.; 1993; 97(40); 10269-10280.

regards

tim














-- 
    _______________________________________________
  /                                                 \
/      Tim Meyer   --->  tim.mmb.pcb.ub.es          \
|                                                    |
|---   address . WORK   ---------------------------  |
|   Parc Cientific de Barcelona IRBB-MMB             |
|   Baldiri Reixac. 10-12   E-08028 Barcelona	     |
|   Tel: +34 93 40 37 155   Fax: +34 93 40 37 157    |
|                                                    |
|---   address . HOME   ---------------------------  |
|   Calle Merce 6, 1º4ª     E-08002 Barcelona        |
|   Tel: +34 93 41 22 991                            |
\                                                   /
  \_________________________________________________/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon Apr 26 2004 - 18:53:01 PDT
Custom Search