[gmx-users] Fwd: Adding small molecule parameters to charmm force field

Justin A. Lemkul jalemkul at vt.edu
Fri Feb 18 13:45:12 CET 2011

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.


> -- 
> 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
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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