Re: [gmx-users] generation of gro file

Dear Justin Thanks a lot. will definitely do it. warm regards On Sun, Aug 18, 2013 at 10:53 AM, Musharaf Ali wrote: > Dear Justin > Again thanks. Actually the problem arises in the running of pdb2gmx of pdb > file of crown ether. I have generated the pdb file from xyz coordinate

Re: [gmx-users] generation of gro file

can directly used for pdb2gmx or i have to change the "LIG" temr to OPLS force field term. If you can guide here then the problem will be sorted out. warm regards SMA On Sat, Aug 17, 2013 at 8:33 PM, Justin Lemkul wrote: > > > On 8/17/13 10:58 AM, Musharaf Ali wrote: &g

Re: [gmx-users] generation of gro file

, Justin Lemkul wrote: > > > On 8/16/13 10:50 PM, Musharaf Ali wrote: > >> Hi >> could somebody help how to generate grow file from xyz coordinates >> specially for crown ether type molecules. >> > > The specifications of the .gro format are described he

[gmx-users] generation of gro file

Hi could somebody help how to generate grow file from xyz coordinates specially for crown ether type molecules. Here the xyz coordinates are attached for 18-crown-6. Thank in advance. Regards New learner -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/g