Subject: MM3 Parameters

From: [email-masked]
Date: Thu, 6 Jan 2000 17:36:04 +0100

Dear CCL fellows,
  I am doing MM3 calculations of organic compounds that contains
functional groups using TINKER. Unfortunately, TINKER does not
contains parameters required for carboxylic, esters and thiol.
I have added carboxylic and esters into the parameter file but
I don't have parameters for thiol (-SH and -S-) since our library
does not provide the literature.
  It would be very grateful to you, if somebody could provide
me the parameter sets for thiol and sulfide that were published
in  J. Phys. Org. Chem. 4 (1991) p. 647-658 and J. Phys. Org.
Chem. (1991) p. 659-666. Parameters in form of TINKER format
is appreciated but not necessary. If I could get such parameters,
I am willing to post the whole TINKER MM3 file that are updated
with lot of functional groups to the WEB or e-mail.
  Many thanks in advance.
take care,
Teerakiat
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Teerakiat Kerdcharoen, Ph.D.
Profession:   University Lecturer
Address:      Department of Physics, Mahidol University, Bangkok 10400
Phone:        (66)(2)2461381  FAX  (66)(2)2461381
Cellular:     (66)(1)9547395
E-mail:       [email-masked]  
Homepage:     http://einstein.sc.mahidol.ac.th/simulation     
Research:     Computer Simulation / Computational Nanotechnology
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