OPLS AA Force Field

[Kaleem Arshad]

Hope you are doing great. I want to ask that if I use OPLS AA force field during topology file generation in GROMACS, can i use that top file during analysis by gmx_MMPBSA or not. As it is written on site that " Currently, gmx_MMPBSA supports two families of force fields: Amber and CHARMM." Should I use amber force field during top file generation or I can analyze my MD simulation performed with OPLS AA force field. Thanking you in advance

[Mario E. Valdes-Tresanco]

Amber and CHARMM ff are officially supported because of the availability of Born radii sets for those force fields. But still, you can use it on systems prepared with OPLS and use PB as is not depending on the Born radii

On Tue, Nov 21, 2023 at 10:37 PM Kaleem Arshad <kaleema...@gmail.com> wrote:

Hope you are doing great. I want to ask that if I use OPLS AA force field during topology file generation in GROMACS, can i use that top file during analysis by gmx_MMPBSA or not. As it is written on site that " Currently, gmx_MMPBSA supports two families of force fields: Amber and CHARMM." Should I use amber force field during top file generation or I can analyze my MD simulation performed with OPLS AA force field. Thanking you in advance

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