[gmx-users] #include "ffXXX.itp"

Justin A. Lemkul jalemkul at vt.edu
Mon Sep 22 18:05:27 CEST 2008

Chih-Ying Lin wrote:
> Hi
> The command
> #include "ffXXX.itp" is putting in the .top file.
> I was told that this command will automatically assign the force field
> parameters which I did not assign in my .top file.
> I want to print out the complete force field paramters which the command
> "#include "ffXXX.itp" assigned.
> Would anyone direct me how to do so?

You can use the -pp flag with grompp, but all that will do is print the 
parameters that are already present in the force field, and any .itp files 
you're including.  It's the same as just looking at the ff*nb/bon.itp files with 
a text editor.

Are you trying to just print this information, or cause the force field to 
assign unknown parameters?  If, for example, a certain bond type, angle type, 
etc. is not present in the force field, there is no magic way to make it appear.


> Thank you
> Lin
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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