Section: GROMACS suite, VERSION 4.5 (1)Updated: Thu 26 Aug 2010Local indexUp
NAME
g_morph - linear interpolation of conformations
VERSION 4.5
SYNOPSIS
g_morph-f1 conf1.gro -f2 conf2.gro -o interm.xtc -or rms-interm.xvg -n index.ndx -[no]h-[no]version-nice int -[no]w-xvg enum -ninterm int -first real -last real -[no]fit
DESCRIPTION
g_morph does a linear interpolation of conformations in order to
create intermediates. Of course these are completely unphysical, but
that you may try to justify yourself. Output is in the form of a
generic trajectory. The number of intermediates can be controlled with
the -ninterm flag. The first and last flag correspond to the way of
interpolating: 0 corresponds to input structure 1 while
1 corresponds to input structure 2.
If you specify first 0 or last 1 extrapolation will be
on the path from input structure x1 to x2. In general the coordinates
of the intermediate x(i) out of N total intermidates correspond to:
Finally the RMSD with respect to both input structures can be computed
if explicitly selected (-or option). In that case an index file may be
read to select what group RMS is computed from.
FILES
-f1 conf1.groInput Structure file: gro g96 pdb tpr etc.
-f2 conf2.groInput Structure file: gro g96 pdb tpr etc.