[gmx-users] making a box of water

[Justin A. Lemkul]

Payman Pirzadeh wrote:
> 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)?
> 

Well, ffgmx is deprecated, so it is probably not the best choice :)  Choosing a 
force field should not be a haphazard occasion, it is a very important choice. 
For water models, parameters should be uniform, but if you're simulating a 
protein, you'll want to make a very educated decision.

-Justin

> 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 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: 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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