[gmx-users] Solvent density issue :

Dear Users, I am trying to solvate small organic molecule (8 molecules) of 20 atoms each =160 atoms in Chloroform using Genbox. according to the box volume that is created by the editconf (truncated octahedron of 6nm) that is 166.28 nm, it should have roughly 1200 molecules of chloroform. (not

[gmx-users] Chloroform Density problem

Dear Users, I am trying to solvate small organic molecule (8 molecules) of 20 atoms each =160 atoms in Chloroform using Genbox. according to the box volume that is created by the editconf (truncated octahedron of 6nm) that is 166.28 nm, it should have roughly 1200 molecules of chloroform. (not

[gmx-users] small molecule aggregation analysis

Hello Everyone, I have simulated a system of 10 synthetic drug molecules (each 20 atoms) in small organic solvent, methanol on Gromacs 4.6.5 as far as I have read, there are many tools available for protein aggregation, but if you can suggest a tool of choice for small molecule aggregation, for