abelius wrote:
Dear All,
I have AmberFF parameters for a TRP excited state and I was wondering if
it was possible to create an alternative TRP residue for gromacs?
Things I've done so far:
* Download and install amber99 for gromacs
* Add a new residue [ ETRP ] with adapted charges to the amber99.rtp file
* Add ETRP to aminoacids.dat
My question is where do I go from here, how can I add distances (bond
lengths) and angles?
you can add everything in your amber.rtp file and then rename the
residue in your pdb to ETRP. That should be all.
Thank you very much,
Abel
_______________________________________________
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the www
interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[email protected] [email protected] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
