[gmx-users] making a box of water

[Payman Pirzadeh]

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: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
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
> 
>  
> 
> 
> ------------------------------------------------------------------------
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-- 
========================================

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

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