- gmx_bool bPPnode; /* Node also does particle-particle forces */
- bool doCoulomb; /* Apply PME to electrostatics */
- bool doLJ; /* Apply PME to Lennard-Jones r^-6 interactions */
- gmx_bool bFEP; /* Compute Free energy contribution */
- gmx_bool bFEP_q;
- gmx_bool bFEP_lj;
- int nkx, nky, nkz; /* Grid dimensions */
- gmx_bool bP3M; /* Do P3M: optimize the influence function */
- int pme_order;
- real ewaldcoeff_q; /* Ewald splitting coefficient for Coulomb */
- real ewaldcoeff_lj; /* Ewald splitting coefficient for r^-6 */
- real epsilon_r;
+ bool bPPnode; /* Node also does particle-particle forces */
+ bool doCoulomb; /* Apply PME to electrostatics */
+ bool doLJ; /* Apply PME to Lennard-Jones r^-6 interactions */
+ bool bFEP; /* Compute Free energy contribution */
+ bool bFEP_q;
+ bool bFEP_lj;
+ int nkx, nky, nkz; /* Grid dimensions */
+ bool bP3M; /* Do P3M: optimize the influence function */
+ int pme_order;
+ real ewaldcoeff_q; /* Ewald splitting coefficient for Coulomb */
+ real ewaldcoeff_lj; /* Ewald splitting coefficient for r^-6 */
+ real epsilon_r;