[gmx-users] Need to confirm parameters.
thelaven at gmail.com
Fri May 19 14:23:14 CEST 2017
You mean like choosing OPLS forcefield for all-atom model would be moer
appropriate for me?
On Fri, May 19, 2017 at 5:15 PM, Sailesh Bataju <thelaven at gmail.com> wrote:
> Hi Sir/Ma'am,
> I've finally created parameter file of isobutane using gromos54a7
> forcefield for all-atom model. Some of the parameters for bond angle
> parameters like H-C-H and C-C-H bond angle were not found in ffbonded.itp
> file in the relevant forcefield, instead I used FTFE - CTFE - FTFE and
> CLChl - CChl - CLChl respectively which i found it in the sample of the
> file generated by https://atb.uq.edu.au/ website. Somehow luckily found
> corresponding bond angle approximately equivalent to the experimental data
> observed but didn't find the bond angle constant in experimental data.
> Therefore I'm not sure if I can trust the parameter selected.
> I need your advice to help me decide to go further.
> Thank you very much.
> Self-reliant is the great potential for success.
Self-reliant is the great potential for success.
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