Dear amber gurus,
I am looking into hbond but I can't figure out how to report the identity
of the water molecules that participate of H-bonds with the protein. Thus,
I have no way to find out about the lifetimes of solute-solvent bonds.
My hbond command (protein residues from 1 to 215):
hbond H1 out hbond.dat (:1-215)&(.N*,.H*,.O*) series avgout avgout.dat
printatomnum nointramol solventdonor :WAT&.O solventacceptor :WAT&.O
solvout solvout.dat bridgeout bridgeout.dat
The first lines of solvout.dat:
#Solute-Solvent Hbonds:
#Acceptor DonorH Donor Count Frac
AvgDist AvgAng
ASP_197.OD1_2876 SolventH SolventDnr 3 3.0000 2.6282 172.8679
ASP_74.OD2_1084 SolventH SolventDnr 3 3.0000 2.6591 163.7221
The file reports the atoms in the protein participating of the H-bonds, but
there is no atomic info for the solvent molecules. How can I change this?
Thanks in advance
Jose Borreguero
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 17 2015 - 08:00:04 PST
