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

Chih-Ying Lin chihying2008 at gmail.com
Mon Sep 22 19:30:36 CEST 2008


 The command
 #include "ffXXX.itp" is putting in the .top file.

 How does this command automatically assign the force field
 parameters which I did not assign in my .top file?

 Is it based on the atom types which I assign in my .top file?
 Then, all the force field parameters from "include ffXXX.itp"  will
give the both bonded
 and non-bonded parameters according the atom types, right?

I mean...... once I determine the atom type.......such as NL and CH3......
there is a bond between NL and CH3.....
But i did not assign the bond parameters in my .top file while I add
the command
"#include "ffXXX.itp" in my .top file.

Will this command #include "ffXXX.itp" automatically assign a bond
parameter for it?

Other than this, there are so many non-bonded force field parameters.
Once, I determine the atom types such as O and CR1.
But, I did not assign any non-bonded parameters for them in my .top file.
Will this command  #include "ffXXX.itp" assign all the non-bonded
force field parameters for me based on the atom types automatically?

Thank you

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