14 November 2023 0 258 Report

Hello everyone I’m trying to run a MD simulation using gromacs software in acetonitrile as solvent but when I execute gmx-solvate command, solvent molecules break apart making the number of atoms in .gro and .top files different from one another. Does anyone know how this issue can be addressed? I appreciate any help in advance.

  • I have downloaded acetonitrile solvent box from virtualchemistry.org
  • The force field I’m using is OPLS.

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