Re: Bonds in XPLOR format

From: Kenno Vanommeslaeghe (kvanomme_at_rx.umaryland.edu)
Date: Wed Oct 23 2013 - 13:49:24 CDT

This has nothing to do with the force field. There are different ways to
format parameter information. Your parameter file is in CHARMM *format*,
while NAMD by default expects XPLOR format. The line David suggested
instructs it to expect CHARMM format instead.

On 10/23/2013 02:23 PM, Mihaela Drenscko 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 Kbb0
> HWOW600.0001.000
> CGCG225.0001.530
> 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 Kbb0
> HWOW600.0001.000
> CGCG225.0001.530
>
> 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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