Dear all,
I am running a cpptraj command to find the water molecules (solvent) hydrogen bonding to my system's ligand (solute). To do that, I run the following command:
hbond All out All.hbvtime.dat solventdonor :WAT solventacceptor :WAT.O avgout All.UU.avg.dat solvout All.UV.avg.dat bridgeout All.bridge.avg.dat
In the output files, the residue numbers are specified. However, in the All.UV.avg.dat file, it is unclear which water residues are bonded to the solute. For instance, a line in that output file is:
#Solute-Solvent Hbonds:
#Acceptor DonorH Donor Count Frac AvgDist AvgAng
GLU_66.OE1 SolventH SolventDnr 3 3.0000 2.6311 166.4425
Is there something I can add to my command above that specifies the residue number of "SolventDnr" in this case? It takes a lot of time and effort to visualize the system in VMD and try to find the residue number of each water molecule.
Thank you,
Noureen
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Received on Sat Dec 21 2024 - 16:30:02 PST
