[gmx-users] Questions about parameters in topology file

[Justin Lemkul]

On 2/9/13 3:14 AM, Ali Alizadeh wrote:
> Dear All user
>
> I am using oplsa.ff( in forcefield.itp : oplsa use combination rule 3
> , A part of my topology file,
>
> Can I use my parameters instead of force filed parameters in my
> topology file?, for example:
>

You can do whatever you like to modify the parameters, just make sure they don't 
completely break the force field ;)

-Justin

>
> A part of my topology file,
>
> ---------------------------------
> .
> .
> .
> .
>
> [ pairs ]
> ;  ai    aj funct              V(sigma)                  W(e)
>      1     4     1 	        0.3905         		0.7330109793
>      1     9     1 		0.3905		        0.6017887953
>      2     5     1 		0.3905		        0.7330109793
>      2    10     1 		0.3905		        0.7330109793		
>      3     6     1 		0.3905		        0.7330109793 			
>      3     8     1 		0.3905		        0.7330109793
>      4     7     1 		0.3905		        0.6017887953	
>      9     7     1 		0.3905		        0.494012928	
>
> ------------------------------------------------------
>
>

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
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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