Hello,
I did a molecular dynamics simulation for a solvated system. Hydrogen
bonds between solvent water and the ligand were found by ptraj/hbond.
But I don't know the water IDs. I want to keep these water molecules
hbonding to the ligand in the average structure but strip out other
water molecules. Is this mission possilbe? If yes, how to do it?
Any suggestion is highly appreciated.
Youyi
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Mar 04 2007 - 06:07:58 PST
