Hi Mark, I have carefully adjusted the parameters but it still doesn't work. I am confused about that because I just dealt with the dihedraltypes before in the same way and it works while for this time, something wrong happened.
Could you give me more suggestions about this/ Thank you Yang ________________________________________ From: [EMAIL PROTECTED] [EMAIL PROTECTED] On Behalf Of Mark Abraham [EMAIL PROTECTED] Sent: Saturday, October 25, 2008 4:50 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Fatal error: Invalid dihedral type 0 He, Yang wrote: > Hi all users, > > I just use the grompp -f att.mdp -c atom_b4em.gro -p hust.top -maxwarn 10 -pp > and then always show the : > > > Fatal error: > Invalid dihedral type 0 You should try to work out which line this relates to... > [ dihedraltypes ] > ; i l func q0 cq > Ab SLb 2 0.000 -22.60 > > > > [ dihedraltypes ] > ;j k func phi0 cp mult > SRa P 1 180.0000 -33.42 2 > > > I have tried but it did not work . Yup - read the format description for these function types (e.g. Table 5.3 in the 3.3 manual). You're giving a set of parameters that do not match your function types. 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 _______________________________________________ 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
