Re: [gmx-users] .gro to .pqr

Hi Mona, You can try to convert your .gro file in .pdb. Then you can use pdb2pqr.py, that permits to assign atomic charges basing on AMBER or CHARMM force-field Francesco Il 01/06/2011 17:22, Justin A. Lemkul ha scritto: Mona Habibi wrote: Hi Justin, Thank you for quick answer, but I

Re: [gmx-users] .gro to .pqr

Mona Habibi wrote: Hi Justin, Thank you for quick answer, but I don't have the .tpr file, Is there any other way? No. The only file format that contains all the information necessary for a .pqr file (coordinates, charges, and radii) is a .tpr file. Generating one is trivial; follo

Re: [gmx-users] .gro to .pqr

Hi Justin, Thank you for quick answer, but I don't have the .tpr file, Is there any other way? On Wed, Jun 1, 2011 at 11:13 AM, Justin A. Lemkul wrote: > > > Justin A. Lemkul wrote: > >> >> >> Mona Habibi wrote: >> >>> Hi, >>> I have a single file in .gro format and I want to change it to

Re: [gmx-users] .gro to .pqr

Justin A. Lemkul wrote: Mona Habibi wrote: Hi, I have a single file in .gro format and I want to change it to pqr format. I was wondering if there is anyway to make it? I tried to write the file with exactly the same format of pqr , but VMD can not read my file. editconf -mead outputs

Re: [gmx-users] .gro to .pqr

Mona Habibi wrote: Hi, I have a single file in .gro format and I want to change it to pqr format. I was wondering if there is anyway to make it? I tried to write the file with exactly the same format of pqr , but VMD can not read my file. editconf -mead outputs a .pqr file from an input coo

[gmx-users] .gro to .pqr

Hi, I have a single file in .gro format and I want to change it to pqr format. I was wondering if there is anyway to make it? I tried to write the file with exactly the same format of pqr , but VMD can not read my file. Thank You. -- Mona Habibi Ph.D student Biological and Condensed Matter Physi