Re: [votca] Regarding-Getting-itp-files:

Dear Sir, I would like to know that, in votca beads are defined using "A, B" etc. But, how to understand what type of bead it is i.e, polar, aploar, charged etc. Using A, B beads can anyone run GROMACS MD simulation ? Thanks & Regards Kankana Bhattacharjee [image: Mailtrack]

Re: [votca] Regarding-Getting-itp-files:

Dear Sir, I have done boltzmann inversion of propane. now, for getting nonbonded parameters what protocol should I follow ? Because, my aim is to generate GROMACS compatible itp file for CG propane so that, can perform CG-MD using Votca. Thanks & Regards Kankana Bhattacharjee [image:

Fwd: [votca] Regarding-Getting-itp-files:

Forgot to CC the mailing list, so here is the answer for others. -- Forwarded message - From: Christoph Junghans Date: Fri, Jun 2, 2023 at 8:22 AM Subject: Re: [votca] Regarding-Getting-itp-files: To: Kankana Bhattacharjee On Fri, Jun 2, 2023 at 8:06 AM Kankana Bhattacharjee

Re: [votca] Regarding-Getting-itp-files:

Actually sir, it was asked me to prepare propane.itp (for CG). [image: Mailtrack] Sender notified by Mailtrack 06/03/23,

Re: [votca] Regarding-Getting-itp-files:

On Fri, Jun 2, 2023 at 12:34 PM Kankana Bhattacharjee < kankanabhattacharje...@gmail.com> wrote: > > Dear Sir, > > I have done boltzmann inversion of propane. now, for getting nonbonded > parameters what protocol should I follow ? Because, my aim is to generate > GROMACS compatible itp file for

Re: [votca] Regarding-Getting-itp-files:

On Fri, Jun 2, 2023 at 21:00 Kankana Bhattacharjee < kankanabhattacharje...@gmail.com> wrote: > Actually sir, it was asked me to prepare propane.itp (for CG). > Sorry, can you explain a bit more why you need an itp file? All the files (except for the potentials) are in the tutorial already. > >

Re: [votca] Regarding-Getting-itp-files:

It was asked me to generate CG propane itp file using Votca so that, I can generate for any unknown molecule [image: Mailtrack] Sender notified by Mailtrack

Re: [votca] Regarding-Getting-itp-files:

Sir, actually it was given by professor so that, for any arbitrary molecule also I can make itp file to run CG-MD simulation. It is just for my learning purpose. Suppose, in the tutorial for CG systems topol.top file is there. Like for ibi, imc method etc. topol.top is there. But, for any unknown