[gmx-users] Fwd: Adding small molecule parameters to charmm force field
bharat.85.monu at gmail.com
Fri Feb 18 13:48:09 CET 2011
Thanks for the information .. I have got the topology file + .inp file of
the molecule ..
On Fri, Feb 18, 2011 at 4:45 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> bharat gupta wrote:
>> 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
> 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.
>> Ph.D. Candidate
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>> Biomolecular Engineering Laboratory
>> Division of Chemical Engineering and Polymer Science
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>> E-mail : monu46010 at yahoo.com <mailto:monu46010 at 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
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Room No. : 7202A, 2nd Floor
Biomolecular Engineering Laboratory
Division of Chemical Engineering and Polymer Science
Pusan National University
Lab phone no. - +82-51-510-3680, +82-51-583-8343
Mobile no. - 010-5818-3680
E-mail : monu46010 at yahoo.com
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