[gmx-users] tip5p water model with 53a5

[Justin A. Lemkul]

wei yang wrote:
> Hello all:
>    I'm trying  53a5 force field with different water models. I've run 
> into problems when trying to add ions to the system.
> Specifically, when adding Na and Cl ions to a tip5p water model system.
> Here's the error message that I got
> 
> -------------------------------------------------------
> Program grompp, VERSION 3.3.1
> Source code file: toppush.c, line: 1293
> 
> Fatal error:
> No such moleculetype SOL
> -------------------------------------------------------
> 
> I dont understand why it's complaining about no moleculetype SOL because 
> I've included tip5p.itp in my topology file. I searched the archive and 
> no one else seemed to have similar problems, so any help would be 
> appreciated. Thanks again
> 

Have a look at the tip5p.itp file.  It's for use with OPLS, not Gromos96.  So 
unless you've hacked it, grompp will be looking for opls_XXX atom types under 
Gromos96, and that's a real recipe for failure.

-Justin

> Wei Yang
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
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Justin A. Lemkul
Graduate Research Assistant
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

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