> Dear all, > I am trying to do Energy Minimization of a protein.But it gives the > following error: > ERROR: invalid enum 'cut-��off' for variable vdw-type, using > 'Cut-off' > Next time use one of: 'Cut-off' 'Switch' 'Shift' 'User' 'Encad-shift'
I expect you've written your .mdp file using something other than an editor that writes plain text. Use an editor that writes plain text, and ensure that you have unix-style line endings (using dos2unix if needed). Using a (for examlpe) Windows desktop for computational chemistry on a unix platform requires care and attention to these details. > Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1# > checking input for internal consistency... > calling /usr/bin/cpp �� the c > pre��processor... > cpp: too many input files > cpp exit code: 256 > Tried to execute: '/usr/bin/cpp �� the c > pre��processor -I/usr/share/gromacs/top > -I/usr/share/gromacs/top ��-DPOSRES_SPC 2a5f.top > > gromppGMSvC5' > The '/usr/bin/cpp �� the c pre��processor' > command is defined in the .mdp file > processing topology... > processing coordinates... > ------------------------------------------------------- > Program grompp, VERSION 3.3.1 > Source code file: grompp.c, line: 448 > > Fatal error: > number of coordinates in coordinate file (2a5f_b4ion.gro, 23644) > does not match topology (2a5f.top, 0) > What Should I do and how can I remove the input files, as mentioned above > that > cpp: too many input files. See http://wiki.gromacs.org/index.php/Errors#Number_of_coordinates_in_coordinate_file_does_not_match_topology Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
