Jonathan Khao wrote:
Hello,
I'm trying to get the order parameter of lipids in a micelle, so i've
decided to make a script that makes a trjconv of individual lipids, with
a fit to a structure that is aligned along the Z axis.
Now that I have the trajectories, i'm trying to launch g_order. The
problem is that it requiers a tpr file that I don't have. I have tried
to generate one using a modified mdp, top, and gro file , but i get a
semgentation error.
Is it possible to get a Tpr from a Trr ?
Or even better , is it possible to make a g_order with a defined vector
instead of the three axis ?
Thanks.
you can use tpbconv with an index file to make a tpr for one lipid from
your original tpr 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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