[gmx-users] generation of rtp and itp files

[Soham Sarkar]

Could anyone be more specific?

On Fri, 15 Mar 2019, 2:25 pm RAHUL SURESH, <drrahulsuresh at gmail.com> wrote:

> Hi.
>
> 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.
>
> Thank you
>
> 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-
> > Soham
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> *Regards,*
> *Rahul *
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