bharat gupta wrote:
Hi,
I have obtained the force field paramter of a small molecule
(parameterized for CHARMM FF) and now I want to ad this to the charmm
force field so that i can use it for simulation . I searched gmx
userlist but didn't find any appropriate thread.. can anybody let me
know ??
I find that hard to believe. Ligand issues are dealt with weekly, if not daily.
If you have all the parameters, #include your ligand .itp file in your .top. No
modification of the force field files is necessary to do this. Chapter 5 of the
manual is your best resource.
-Justin
--
Bharat
Ph.D. Candidate
Room No. : 7202A, 2nd Floor
Biomolecular Engineering Laboratory
Division of Chemical Engineering and Polymer Science
Pusan National University
Busan -609735
South Korea
Lab phone no. - +82-51-510-3680, +82-51-583-8343
Mobile no. - 010-5818-3680
E-mail : monu46...@yahoo.com <mailto:monu46...@yahoo.com>
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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