Dear Sir,
I ran hydrogen bonding calculation using the command below.
*hbond MyHB :1-128 dist 3.5 angle 120 \ avgout avghb.dat nointramol series
\ solventacceptor :WAT.O solventdonor :WAT \ solvout solvent_avg.dat
bridgeout bridge.datrunwritedata nhb.dat MyHB[UU] MyHB[UV]
MyHB[Bridge]writedata solutehb.dat MyHB[solutehb]writedata solventhb.dat
MyHB[solventhb]lifetime MyHB[solutehb] out
solute.lifetime.datlifetime MyHB[solventhb] out
solvent.lifetime.datrunanalysis*
I got few files, namely *nhb.dat*, *solutehb.dat*, *solventhb.dat
solute.lifetime.dat,* and *solvent.lifetime.dat*.
I understand the *solventhb.dat* file contain information about the
solute-solvent hydrogen bonding life-time series.
The first line contain title as below:
*#Frame BMR_1.H22-V BMR_1.H12-V BMR_2.H23-V BMR_2.H24-V BMR_4.H22-V
BMR_4.H23-V BMR_4.H24-V BMR_4.H26-V BMR_4.H16-V BMR_5.H23-*
*V BMR_5.H24-V BMR_6.H22-V BMR_6.H12-V BMR_7.H22-V BMR_7.H26-V
BMR_7.H12-V*
What is the "V" stand for?
Is that stand for "H" atom from donor?
Please clarify this.
Thank you.
Vijay
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 16 2015 - 19:30:02 PDT
