[gmx-users] Need to confirm parameters.

Sailesh Bataju thelaven at gmail.com
Fri May 19 13:31:09 CEST 2017

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.

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