[EMAIL PROTECTED] wrote:
Starting from a rhombic dodecahedron xtc file,
trjconv -fit rot+trans -f a.xtc -s a.tpr -o a_fit.xtc
trjconv -center rect -pbc whole -f a_fit.xtc -s a.tpr -o a_fit_cent.xtc
Visualization of a.xtc and a_fit.xtc via VMD are as expected. Nevertheless,
a_fit_cent.xtc shows overlapping atoms and regions of zero density. Why is this?
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could this be the same problem as reported here:
http://bugzilla.gromacs.org/show_bug.cgi?id=99
--
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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