Dear All, As I am facing the following problem while using SHAKE to constrain some bonds, I have checked the mailing list but I think, this issue has not been resolved. So if anyone knows the solution kindly inform me.
Program mdrun, VERSION 4.5.5 Source code file: invblock.c, line: 79 Fatal error: Double entries in block structure. Item 5247 is in blocks 1371 and 1370 Cannot make an unambiguous inverse block. Actually I need to fix some of the ligand bonds along with the covalent h-bonds (C-H, N-H, O-H etc.). What do you suggest to use for this multiple constraining problem ? Should I use SHAKE/LINCS for both type of bonds or anything else ? Thanks -- Tarak -- 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
