[gmx-users] itp and rtp file about polymer!!!!!!!!!!

David van der Spoel spoel at xray.bmc.uu.se
Fri Dec 13 13:05:05 CET 2002

On Fri, 13 Dec 2002, nanyu101 wrote:

>ESF denotes the first monomer;EST denotes the middle of monomers;ESL
>denotes the last monomer;Should I do this three molecular type? By the
>way,How can I create its itp file?SHould I create three itp for each of
>them?If so,how to manage it?Thanks!!I am a novice in Gromacs.ANy detailed
>information is appreciated.

Your approach is right, if you want a polymer like ESF (EST)n ESL.
If your problem is in the atp file, make sure you use the right one, as
Anton suggested. Otherwise check carefully the messages from pdb2gmx and
if you don't succeed come back to the list. You do have to run
pdb2gmx -inter 
to prevent it from adding protein termini to your molecule.


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