[EMAIL PROTECTED] wrote:
Dear Community,
I am trying to manually define a .top file of an organic molecule (a
modified bisphosphonate). I am not a gromacs user but a lab mate is, so he
will make the run.
It has been several days since I started to search for a text where the
.top format is depicted in detail but the only document I found was the one
of the UREA molecule.
(http://www.gromacs.org/component/option,com_wrapper/Itemid,165/).
Just for future reference - when posting links, open the frame in a new window
and post that URL. The one you post is the Search page, and not an actual post :)
I need to have a detailed and didactic description of fields between [ ]
and their columns of data
just to understand the example of the UREA.
Try reading Chapter 5 of the manual.
By the way, do you know whether there is a forum to share parameters of
molecules?
Check the User Contributions section of the Gromacs site (within Downloads).
-Justin
Thank you very much,
Best regards, Pablo Rosi.
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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