Re: [votca] Including user defined atom types in index.ndx file

Thanks again for your help. On Thursday, 25 May 2017 13:13:04 UTC-4, Christoph Junghans wrote: > > 2017-05-25 9:51 GMT-06:00 M. Chakraborty : > > > Hello, > > I am trying run a coarse-grained simulation of methanol. I am using a > two > > bead representation of methanol

Re: [votca] Including user defined atom types in index.ndx file

2017-05-25 9:51 GMT-06:00 M. Chakraborty : > Hello, > I am trying run a coarse-grained simulation of methanol. I am using a two > bead representation of methanol (A- CH3, B- OH). When I ran grompp I > encountered the following error: > > > Fatal error: > Group A referenced

[votca] Including user defined atom types in index.ndx file

Hello, I am trying run a coarse-grained simulation of methanol. I am using a two bead representation of methanol (A- CH3, B- OH). When I ran grompp I encountered the following error: Fatal error: Group A referenced in the .mdp file was not found in the index file. Group names must match

Re: [votca] Using the topology file generated by csg_gmxtopol to run CG simulation in gromacs

Thank you so much for your help. ~M. Chakraborty On Thursday, 25 May 2017 02:49:59 UTC-4, Christoph Junghans wrote: > > 2017-05-24 18:58 GMT-06:00 M. Chakraborty >: > > Thank you for your prompt response. I have attached the cgtop.top file. > I > > was trying to figure

Re: [votca] Using the topology file generated by csg_gmxtopol to run CG simulation in gromacs

2017-05-24 18:58 GMT-06:00 M. Chakraborty : > Thank you for your prompt response. I have attached the cgtop.top file. I > was trying to figure out what to add to the . top file and added the > [defaults] segment. The initial output from csg_gmxtopol started from >