[gmx-users] How to deal with the top files

[Justin A. Lemkul]

kecy_wu at sina.com wrote:
>  Hello，I have one box,which has two kinds of  solvents and two kinds of 
> solutes. How can I  put  the infermation  of them in one top fles,
> 

Please see Chapter 5 for topology specifications, as well as:

http://www.gromacs.org/Documentation/Include_File_Mechanism

> or what shall I do  to Setup the energy minimization, for the 
> infermation is not in the same top file ?
> 

Please read the manual and consult some basic tutorial material.  Topologies and 
run parameters are very different concepts (and files).

-Justin

>  
> 
> Thank you !
> 
>  
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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