On Dec 28, 2017 6:58 AM, "Pavel Beránek" <[email protected]> wrote:
Hello, I have a problem with running Iterative Boltzmann Inversion CG tutorial for SPCE water. When i run the 'csg_inverse --options setting.xml' I get an error message: trajectory type is 'xtc', but nstxtcout is 0 in grommp.mdp. From what I know nstxtcout is old command for nstxout-compressed so I add nstxtcout command to grompp.mdp file (is this my gromacs version problem ? gmx -version prints that my version is version 2016.5). That is a known issue, we fixed it back in August: < https://github.com/votca/csg/commit/84754a0eade17992ae30e5daf73e5c6c132825bf > That fix is part of Votca 1.4.1, which version are you using? After adding nstxtcout command I've got new error that I cant solve: critical: 'gmx grompp -h' failed. Well I was searching manuals and gmx doesn't even have -h flag (maybe really old version?). Can someone give me i tip what is wrong ? Have look at the "inverse.log" file in main folder of your simulation for a more detailed error! My guess is that the "gmx" executable wasn't found for some reason! Christoph Force matching works well on spce water so I am not sure if its some installation/version fail. Thank you very much. -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout. -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
