Marc Baaden wrote:
Hi Robert,
thanks for the hint.
Just to make sure I get this right. So I'd use tpbconv with the subselection
I'm interested in to make a new tpr file, and I also probably trjcat the
trajectory that I want to analyze to write out the trajectory of the
subselection. Then I do an mdrun -rerun with this tpr and xtc file and
should be able to use g_energy to extract bond, angle and dihedral terms
for my subselection.
Someone correct me if this is not the way to proceed. Thanks,
Marc
This should work.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
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
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