Captain_Gray wrote:
Dear sirs,
I'am trying to use the file 2J3Q.pdb (downloaded from your protein bank)
with the program Gromacs 3.3.2, and I have great problem,
after inputting a command:
pdb2gmx -f 2J3Q.pdb -water spc -ignh
I receive a fatal error: Residue 'TFL' not found in residue topology
database.
Would you be so kind to explain what I should do in order to miss this
error?
All that I want is to take out a structure of Thioflavin T from some
other big sctructure, and do some
operations with it in Gromacs.
p.s. I am russian student, and just trying to write some term paper
about Gromacs and ThT.
Try reading on the wiki.gromacs.org
The residue is not a standard amino acid therefore it is not supported
straight of.
Please ask further questions on the mailing list.
--
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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