[gmx-users] g_sdf for Gromacs 3.3 or any other tool for Spatial Distributions .
maxim.fedorov at ucd.ie
Wed Apr 19 17:10:41 CEST 2006
Does anybody have the g_sdf ported for GROMACS 3.3 ?
The g_sdf is a program for calculations of Spatial Distribution
It is not from the official distribution - it is written by Christoph
Freudenberger whom I am not able to find (his old e-mail is expired).
I've got the code from Dallas Warren (thanks, Dallas!) - but it uses an
old version of pbc_dx function with 3 input parameters (now the pbc_dx
uses 4 input parameters).
I wouldn't mind to recompile this program with an old version of Gromacs
- but I am going to analyse plenty of trajectories and topologies
obtained with 3.3. version.
So, I afraid of possible incompatibilities, bugs etc. There is always
another option - correct the code by myself, but ...
May be somebody has already ported the g_sdf for 3.3 or has another tool
for calculations of SDFs?
With kindest regards,
Maxim V. Fedorov
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