Dear Amber users and developer,
Thank you for every kind support.
I am now try to use checkoverlap command in ptraj.
This program offer really fast computation and give useful information
for geometry of molecules.
Reading the ptraj results,
I found the information for the distance between atoms in the same residue,
But I only need distance information between atoms in different residues.
The following input was used:
trajin sanple.mdcrd 1 10 1
checkoverlap :MLA min 3 around :MLA
and found following description.
OVERLAP: atoms 1695 ( :111.H23 ) and 1690 ( :111.O1A ) are too close (
2.623)!
OVERLAP: atoms 1695 ( :111.H23 ) and 1691 ( :111.C1 ) are too close (
2.190)!
OVERLAP: atoms 1695 ( :111.H23 ) and 1693 ( :111.C2 ) are too close (
1.092)!
^^^ ^^^
I am most grateful if you give me some advices for
Improve ptraj output to match my request.
Best regards,
Ikuo KURISAKI
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Received on Thu Oct 13 2011 - 00:00:02 PDT
