[gmx-users] generation of rtp and itp files
drrahulsuresh at gmail.com
Fri Mar 15 09:55:34 CET 2019
for aminoacids.rtp? the already exist for which you dont need any
additional files. In case of the small molecule, depending of the ff, there
are few scripts or servers available to generate itp file, which you can
find from documentation.
All the server generated datas need not be accurate for every molecule.
Anyway you have to do some ground work.
On Fri, Mar 15, 2019 at 1:43 PM Soham Sarkar <soham9038 at gmail.com> wrote:
> Dear all,
> I have a small molecule pdb file. I need the itp and rtp entry for the
> molecule in OPLS ff. TPPMKTOP is not working properly. Can any one please
> suggest me with a server that can automatically produce the itp entry and
> rtp entry for aminoacids.rtp.
> Thanks in advance-
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