[gmx-users] Regarding rigidity of water models
cy16f01.dilip at nitk.edu.in
Fri Jun 8 10:21:21 CEST 2018
I have done a simulation with amino-aid+cosolvent+water in which for the
amino-acid and co-solvent i have used charmm36 FF and SPC model for water.
I have a few Doubts:-
1) Is this SPC water model which i have used is suitable in case of
charmm36ff..?? Referring to Justin's answer in RG--
2) From the literature, it states that the SPC, SPC/E, TIP3P etc are rigid
models. If then is there any stretching or bending of the bonds
happening..?? (ideally, it should not...).
3) I want to calculate the power spectrum of the water (which can give more
insights...). How can i do it in GROMACS..??
Any suggestions are highly appreciated.
With Best Regards,
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