Quoting liang <[EMAIL PROTECTED]>: > Dear User, > > i try to perform simulation on membrane protein ( proterin + DPPC ). > And i use OPLS for protein, Berger force field for DPPC. > But after i construct this system, i cannot obtain tpr file by using grompp. > > Here is my topol.top : > > ; protein > #include "ffoplsaa.itp" > #include "protein-opls.itp" > > ; membrane > #include "ffgmx.itp" > #include "lipid.itp" > #include "dppc.itp" > > ; Include water topology > #include "spc.itp" > > [ system ] > ; name > Membrane in water > > [ molecules ] > ; name number > Protein 1 > DPPC 123 > SOL 14189 > > here is the result: > -------------------------------------------------------------------------------------------------------------------- > Fatal error: > Invalid order for directive defaults, file > ""/home/gmx331/share/gromacs/top/ffgmx.itp"", line 4 > --------------------------------------------------------------------------------------------------------------------
I suspect it is a result of using two different force fields. The [ defaults ] will be defined in the first force field (in your case, ffoplsaa.itp), but then grompp is finding a second [ defaults ] in ffgmx.itp. See here: http://wiki.gromacs.org/index.php/Errors#Found_a_second_defaults_directive_file -Justin > > Could you please give me some suggestion? i appreciate your help. > > Thanks so much! ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ 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
