Re: Bonds in XPLOR format

From: Sunhwan Jo (sunhwan_at_uchicago.edu)
Date: Wed Oct 23 2013 - 13:28:27 CDT

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For XPLOR parameter format, see http://www.csb.yale.edu/userguides/datamanip/xplor/xplorman/node53.html#SECTION00432000000000000000

Sunhwan

On Oct 23, 2013, at 1:23 PM, Mihaela Drenscko <quo.physics_at_gmail.com<mailto:quo.physics_at_gmail.com>> wrote:

Hello,

I am not using charm force field.How should I modify the input parameter file for bonds below?

V(bond) = Kb(b - b0)**2
!Kb: kcal/mole/A**2
!b0: A
!atom type Kb b0
HW OW 600.000 1.000
CG CG 225.000 1.530

Thank you,

Mihaela

On Wed, Oct 23, 2013 at 2:00 PM, Mihaela Drenscko <quo.physics_at_gmail.com<mailto:quo.physics_at_gmail.com>> wrote:
Hello,

I was running a simulation of water on graphite, where I used input parameter file for bonds as follows:

BONDS

!V(bond) = Kb(b - b0)**2
!Kb: kcal/mole/A**2
!b0: A
!atom type Kb b0
HW OW 600.000 1.000
CG CG 225.000 1.530
And I got this error:

FATAL ERROR: BAD BOND FORMAT IN XPLOR PARAMETER FILE
LINE=*BONDS*

What is wrong with this format?

Thank you,

Mihaela

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