[gmx-users] pdb2gmx -water-> grompp
Justin A. Lemkul
jalemkul at vt.edu
Wed Aug 19 00:19:19 CEST 2009
Paymon Pirzadeh wrote:
> I changed the topology file of the system and manually typed the .itp of
> my own water model. Just a reminder that I have used my own water
> model's .itp file successfully in pure water systems. This .itp file
> starts from [ defaults ] and contains all information needed. But when
> it comes to grompp, the following error appears:
> Program grompp_d_mpi, VERSION 4.0.5
> Source code file: topio.c, line: 415
> Fatal error:
> Syntax error - File sixsitewater.itp, line 6
> Last line read:
> '[ defaults ]'
> Invalid order for directive defaults
The only time that [defaults] should appear is in the force field that you are
calling (i.e., ffoplsaa.itp):
> I am trying to use this water model with OPLSaa. what kind of directive
> am I missing?
> On Tue, 2009-08-18 at 16:05 -0400, Justin A. Lemkul wrote:
>> Paymon Pirzadeh wrote:
>>> I am trying to use a different water model for my proteins (using oplsaa
>>> force field). I use the .itp file which I developed, but pdb2gmx does
>>> not accept it. I am a bit confused on how I can make my water model work
>>> with OPLSaa. Based on what I saw from spc.itp or other samples, do I
>>> need to change the names of my particles in my water .itp file by
>>> including _FF_OPLS?
>> I don't know how pdb2gmx decides how to recognize water models; it may be
>> hard-coded. In any case, your atom types have to be consistent with OPLS
>> standards; as for whether or not you need the #ifdef _FF_OPLS in your .itp file,
>> you may not need it if OPLS is the only force field with which it will be used.
>> The #ifdef blocks just prevent a GROMOS system from trying to recognize OPLS, etc.
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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