Dear All,
I am constraining one angle in my protein sample by incorporating " [ constraints ]" block in topology file as [ constraints ] ; index1 index2 index3 funct angle 6064 6063 6065 1 180.0 while doing that its showing the following error Program grompp, VERSION 4.5.5 Source code file: topdirs.c, line: 174 Fatal error: Invalid constraints type 6065 For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors Then I rechecked the angle block, that specific angle is there in that angle section, part of it as follows 6039 6057 6058 1 6039 6057 6059 1 6058 6057 6059 1 6064 6063 6065 1 6067 6066 6068 1 6067 6066 6069 1 6068 6066 6069 1 6071 6070 6072 1 6071 6070 6073 1 6072 6070 6073 1 [ constraints ] ; index1 index2 index3 funct angle 6064 6063 6065 1 180.0 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 -- Tarak Molecular Simulation Lab. Chemistry and Physics of Materials Unit JNCASR -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
