Will #include "ffgmx.itp" solve my problem? Would it be a general solution or in each case I should specify (if I add other solutes such as proteins)?
Payman -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Justin A. Lemkul Sent: July 14, 2009 7:07 PM To: Gromacs Users' List Subject: Re: [gmx-users] making a box of water You need to #include an appropriate force field that contains the [defaults], [atomtypes], etc. before you can define a [moleculetype]. -Justin Payman Pirzadeh wrote: > 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
