[gmx-users] How to generate GRO and TOP file for high-number-atom polymer?

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Nov 9 07:36:01 CET 2006

Hi Wu Yanbin,

Define the polymer building block and add it to the residue database
file of your liking (ff*.rtp). Then you can use pdb2gmx to build the
topology of your polymer chain. Do take some time to understand the
.rtp file/entry format.



On 11/8/06, WU Yanbin <ywu27 at uiuc.edu> wrote:
> Hi,
>    Genearlly I generate GRO and TOP file for polymer using PRODRG. But
> PRODRG does not work when the atom number of the polymer exceeds 300. So can
> anyone recommend other software and method? Thanks.
>                      Yours Sincerely,
>                                   WU
> Yanbin
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Tsjerk A. Wassenaar, Ph.D.
NMR, Utrecht University,
Padualaan 8,
3584 CH Utrecht, the Netherlands
P: +31-30-2539931
F: +31-30-2537623

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