Dear all,
I found this instructions in some older contributions in mailing list
regarding to usage of "mm_pbsa_statistics.pl" routine.
---------------------------------------------------------------------------------------------------------------------------------------
USAGE: mm_pbsa_statistics.pl<calc delta ? 0..2> <calc decomp ? 0..2>
<input file> <output file> [<snap_min> <snap_max>]
If you want to run mm_pbsa_statistics.pl for a single traj. version of
MM-PBSA, you need to set calc_delta to "1", for a three traj. version to
"2".
If you want to calculate a decomposition per residue, you need to set
calc_decomp to "1", for a pairwise decomposition to "2", for no decomp. to
"0".
------------------------------------------------------------------------------------------------------------------------------------------
Unfortunately I didn't understand function of the CALC DELTA parameter
since in both cases:
1) single trajectory case
2) three trejectories case
I have the same inputs:
snap_com.all.out
snap_lig.all.out
snap_rec.all.out
and input file
snap_statistics.in
There is only difference between 1) and 2) that in the first case the
analysis of the receptor and ligand is done
with molecules taken from the complex trajectory while in case 2) separate
receptor and ligand trajectories are analysed but
as I already mentioned the files for mm_pbsa_statistics.pl are the same in
both cases, only values inside the files
are different.
I would be grateful for any relevant information.
Thanks in advance !
Best
Marek
--
Tato zpráva byla vytvořena převratným poštovním klientem Opery:
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Received on Tue Jun 09 2009 - 01:12:49 PDT
