Russell Green wrote:
Hmm...well the thing is, I just need a .tpr file (which I was getting
with pdb2gmx followed by grompp) so I can convert an amber pdb
trajectory to xtc format. The simulation is already complete, I'm just
converting it, but of course the atoms from the tpr need to match those
of the trajectory. So should I still be doing something different other
than my idea to change the residue names of the .itp files, as mentioned
previously? Sorry for some of my ignorance, I'm still new with much of
this. Thanks for all the suggestions and input!
Thanks,
Russell Green
for this purpose you could also use a pdb file.
--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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