Quoting vijay kumar hinge vijay <[EMAIL PROTECTED]>: > Respected sir/madem, > i am using gromacs - 3.1.4 version on sunsolaris platform.i got error at > position restrain at grompp step ,telling dat NO SUCH MOLECULE TYPE > NA+(both are in caps).beofre dat the error which i got , ihv done following > steps > 1.first i hv excuted pdb2gmx command den i noted down the charge which given > as out put.charge is -1 > 2.after editconf(-d 0.9),genbox ,energy minimization(grompp,mdrun) i had > manipulated da .top file by adding #include 'ions.itp,removed one water > molecloe from SOL and added NA+ 1 at da end of topology file .
Did you use genion to actually add an NA+ ion? > den i got error after runing da grompp of position restrain ,and i had > changed pr.mdp file ,in that i was added da SOL,0.1,300 (temp) > thanking u for ur patiency > regards > vijaya kumar hinge > ====================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://bevanlab.biochem.vt.edu/Pages/Personal/justin/ ====================== _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
