I have had no trouble loading .prmtop and .mdcrd files from AMBER 14 into MacPyMOL locally, just change the name from .prmtop to .top and .mdcrd to .trj, and it works fine. However, if I try to do the same with trajectories and topologies running on an XSEDE node (also using AMBER 14), obtained with (as far as I can tell) identical input files, I get the following error message:
ObjMolLoadTRJFile-Error: Failed to read expected coordinate value. This traj. does not match the loaded parameter/topology file. Likely cause: either the atom count or the periodic box settings are inconsistent between the two files. CmdLoad: "/Users/pochapsk/Box Sync/amber_stuff/MycG.trj" appended into object "MycG". CmdLoad: 0 total states in the object. The .rst file coords load fine. The only odd thing that I notice locally is when the .rst file is loaded, the water molecules are not folded back into the periodic box, while the .trj files show a symmetric water cube (expected if there are periodic boundary conditions). ------------------------------------------------------------------------------ What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic patterns at an interface-level. Reveals which users, apps, and protocols are consuming the most bandwidth. Provides multi-vendor support for NetFlow, J-Flow, sFlow and other flows. Make informed decisions using capacity planning reports. http://sdm.link/zohomanageengine _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
