[AMBER] Format of solventhb.dat file in hydrogen bonding calculation

From: Vijay Achari <glycoamber.gmail.com>
Date: Tue, 17 Mar 2015 10:10:40 +0800

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

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

What is the "V" stand for?
Is that stand for "H" atom from donor?

Please clarify this.

Thank you.
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Received on Mon Mar 16 2015 - 19:30:02 PDT
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