[gmx-users] Need to confirm parameters.
thelaven at gmail.com
Fri May 19 13:31:09 CEST 2017
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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