Dear AMBERnauts:
I have several questions on how to use RESP properly, since I am planning
to do a RESP charge fitting for a molecule I am studying.
My first question has to do with the RESP tutorials. I have noticed that,
for instance, in the bis-napthyl tutorial the fifth line of the bis_1.in
file the charge is set to -99 while in other tutorials like the peptoid
tutorial the charge is set to zero. Why is this?...
My second question is about the sixth line of most tutorials. In the manual
it is said that "ivary" should be set to -99 for frozen charges, and in
most tutorials it is set to -1. Can anyone clarify this to me, please?...
This question has to do with the 7th "area" regarding the charge constrains.
I do not understand the reasoning behind this instruction, neither what is
the basis for choosing what atoms should be grouped in this fashion. Please
help me....
I thank you for sharing your knowledge.
Much obliged,
Ramon Garduno
--
"There are so many ways....
There is so little time...."
"Hay tantos caminos.....
Pero, hay tan poco tiempo....."
___________________________________________________________________________
Dr. Ramon Garduno-Juarez
Research Professor in Biophysics
CENTRO DE CIENCIAS FISICAS | EMAIL: ramon_at_ce.fis.unam.mx
UNIVERSIDAD NAL. AUTONOMA DE MEXICO |
Apdo. Postal 48-3 | VOICE: +52(5)6227749 ; +52(7)3291749
62251 Cuernavaca, Morelos |
MEXICO | FAX: +52(5)6227775 & +52(7)3291775
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Received on Mon Mar 05 2001 - 11:35:47 PST
