Dear gmx users, Background: I just finished my 100 ns md simulation on a receptor in membrane and I got all my .trr .xtc and .edr output files In order to calculate the energy potential only for the protein, I made a new .mdp defining "energygrps : Protein", thus obtaining a new .tpr for a rerun with mdrun. The problem is that, if I use the trajectory file "100ns.trr" , the following error message comes out:
Source code file: md.c, line: 626 Fatal error: Rerun trajectory frame step 50000000 time 100000.000000 does not contain a box, while pbc is used For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors On the contrary if I use the trajectory file "100ns.xtc" the calculation proceeds with no errors. I think gromacs reads the box xyz from the coordinate file. I also know that is better to use the .trr file while rerunnig a calculation, so what do you think could be wrong? Thank you for your kind help Luca -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
