Re: [gmx-users] Convert drug Charmm topology to Gromacs

2011-08-25 Thread Alexandre Suman de Araujo
Why don't you post this in User Contribution area of Gromacs Website? I think this is something that could interest a lot of people. Cheers -- Prof. Dr. Alexandre Suman de Araujo Departamento de Física Instituto de Biociências, Letras e Ciências Exatas - IBILCE Universidade Estadual Paulista e-

[gmx-users] Convert drug Charmm topology to Gromacs

2011-08-24 Thread Fabian Casteblanco
Hello Steven Neumann, I recently converted CGenFF parameters into files that are used by Gromacs. If this is what you need, shoot me an email and I can provide you with the data sets. -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723

Re: [gmx-users] Convert drug Charmm topology to Gromacs

2011-08-24 Thread Justin A. Lemkul
to:s.neuman...@gmail.com>> *To:* gmx-users@gromacs.org <mailto:gmx-users@gromacs.org> *Sent:* Wednesday, 24 August 2011 20:26:13 *Subject:* [gmx-users] Convert drug Charmm topology to Gromacs Dear Gromacs Users, I have generated topology file for CHARMM ff u

Re: [gmx-users] Convert drug Charmm topology to Gromacs

2011-08-24 Thread Steven Neumann
> *From:* Steven Neumann > *To:* gmx-users@gromacs.org > *Sent:* Wednesday, 24 August 2011 20:26:13 > *Subject:* [gmx-users] Convert drug Charmm topology to Gromacs > > Dear Gromacs Users, > > I have generated topology file for CHARMM ff using online server for my &

Re: [gmx-users] Convert drug Charmm topology to Gromacs

2011-08-24 Thread Jianguo Li
suggested. best regards, Jianguo From: Steven Neumann To: gmx-users@gromacs.org Sent: Wednesday, 24 August 2011 20:26:13 Subject: [gmx-users] Convert drug Charmm topology to Gromacs Dear Gromacs Users,   I have generated topology file for CHARMM ff using online

Re: [gmx-users] Convert drug Charmm topology to Gromacs

2011-08-24 Thread Mark Abraham
On 24/08/2011 10:27 PM, Justin A. Lemkul wrote: Steven Neumann wrote: Dear Gromacs Users, I have generated topology file for CHARMM ff using online server for my small molecule (I obtained .str file). How can I convert it into the Gromacs topology file (.itp)? Start with Chapter 5 of th

Re: [gmx-users] Convert drug Charmm topology to Gromacs

2011-08-24 Thread Justin A. Lemkul
Steven Neumann wrote: Dear Gromacs Users, I have generated topology file for CHARMM ff using online server for my small molecule (I obtained .str file). How can I convert it into the Gromacs topology file (.itp)? Start with Chapter 5 of the manual to understand the required file format

[gmx-users] Convert drug Charmm topology to Gromacs

2011-08-24 Thread Steven Neumann
Dear Gromacs Users, I have generated topology file for CHARMM ff using online server for my small molecule (I obtained .str file). How can I convert it into the Gromacs topology file (.itp)? Thanks, Steve -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listin