Here is my .top file: ;This includes SPC-E potential #include "spce.itp"
[ system ] Pure box of water [ molecules ] SOL 515 I used the same thing with my own model, but it had worked. Payman -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Justin A. Lemkul Sent: July 14, 2009 6:54 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] making a box of water Payman Pirzadeh wrote: > Hello, > > I am trying to make a box of water from three different water models. I > can make one from my own water model, but when I want to test TIP4P and > SPCE, as soon as it comes to energy minimization step and using grompp, > I get the following error message: > > > > Program grompp, VERSION 4.0.4 > > Source code file: topio.c, line: 415 > > > > Fatal error: > > Syntax error - File spce.itp, line 1 > > Last line read: > > '[ moleculetype ]' > > Invalid order for directive moleculetype > > > > What is the problem causing the code referring to itp file? > See the message I just sent. Something is out of order in your .top file. -Justin > Regards, > > > > Payman > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list [email protected] > http://lists.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 -- ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== _______________________________________________ gmx-users mailing list [email protected] http://lists.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://lists.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
