Dear Users,
I want to calculate the spatial distribution function of lipid headgroups
around a protein residue. Because I am using a coarse-grained model each
'residue' is a single CG particle. This means that when defining the 3
reference groups that define the local coordinate axes I have no choice but to
choose three groups with different residue numbers which I think is causing the
program to simply not calculate anything and report zeros. G_sdf runs fine when
I test it on systems in which all the reference groups are in the same residue.
Is there anyway to post-process my trajectory to fool g_sdf into thinking the
reference groups all have the same residue number?
This is the message I get at present:
Reading frame 0 time 180000.000
Warning: reference triple (0) will be skipped.
resnr[1]: 1862, resnr[2]: 1860, resnr[3]: 1861
Last frame 4000 time 240000.000
Back Off! I just backed up refmol.gro to ./#refmol.gro.1#
Wrote reference structure. (3 Atoms)
Number of configuations used for SDF: 0
Mean probability density: 0.000000
Many thanks,
Rob
--
Dr Robert Hawtin
Post-Doctoral Research Assistant
School of Chemistry
University of Southampton
Southampton SO17 1BJ
U.K. [EMAIL PROTECTED]
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