[gmx-users] Regarding rigidity of water models

[Dilip.H.N]

Hello all,
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--
https://www.researchgate.net/post/What_is_differences_between_tip3p_and_tips3p_water_model

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.

Thank you.
---
With Best Regards,

Dilip.H.N
PhD Student.
[image: Mailtrack]
<https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&>
Sender
notified by
Mailtrack
<https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&>
06/08/18,
1:42:08 PM