unanswered Tabulated potentials

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11 months 2 weeks ago - 11 months 2 weeks ago #8792 by almeida
Tabulated potentials was created by almeida

I am developing a CHARMM36/MARTINI hybrid FF for water molecules. My toy system is a simple box with TIP3P waters with a virtual site (similar to TIP4P. The virtual site is located in the COM of each TIP3P water and treated as a CG particle to bridge the interaction with the CG water), and the standard MARTINI water model (stdW). The system is similar to the one published in pubs.acs.org/doi/10.1021/acs.jctc.5b00499 . For this, I am using the Multiscaling tutorial and the work of Rzepiela et al. (2011) pubs.rsc.org/en/content/articlelanding/2...p02981e#!divAbstract .

As far I've seen, these previous works have used GROMOS as the atomistic force field.
1 - How transferable are tabulated potentials obtained for GROMOS/MARTINI to CHARMM36/MARTINI?
2 - In case they are not, they can be obtained with VOTCA, right?
3 - Is there something else to that has to be taken into account to obtain these potentials for the hybrid FF.

Thanks a lot in advance,
Last edit: 11 months 2 weeks ago by almeida.

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