[gmx-users] fatal error invalid pairs 5

2016-10-06 Thread Devon Dillon
this is my error message -- Program gmx, VERSION 5.0.2 Source code file: /home/abuild/rpmbuild/BUILD/gromacs-5.0.2/src/gromacs/gmxpreprocess/topdirs.c, line: 166 Fatal error: Invalid pairs type 5 For more information and tips for troubleshooting

[gmx-users] Fatal error Invalid pairs 5

2016-10-05 Thread Devon
I'm having big problems. I generated a topology using atb. I'm using the external force fields recommended. I'm getting an invalid pairs 5 error. It would be greatly appreciated if someone could help alleviate some stress. Thank you -- Gromacs Users mailing list * Please search the archive at

Re: [gmx-users] Using x2top and grompp

2016-09-30 Thread Devon Dillon
> >> My goal is to get a topology.tpr and trajectory.xtc in those file formats. >> I’m starting off with .pdb, .xyz, and .gro files of an experimentally >> determined crystal structure. The crystal contains two kinds of molecules >> that interact via halogen bonding. i do not want to run these

[gmx-users] Using x2top and grompp

2016-09-30 Thread Devon
> My goal is to get a topology.tpr and trajectory.xtc in those file formats. > I’m starting off with .pdb, .xyz, and .gro files of an experimentally > determined crystal structure. The crystal contains two kinds of molecules > that interact via halogen bonding. i do not want to run these molecul