[gmx-users] GROMACS 2018 first release candidate

Hi GROMACS users, The first release candidate of GROMACS 2018 is available! We plan to make the final release very early in the new year, unless any problems come to light. We are making this available to you to get an early taste of how GROMACS 2018 will look and work, and most importantly to

[gmx-users] regarding calculation of intra-residue energy

Dear all, I have simulated myoglobin in water system. Now, I want to calculate the self interaction energy (Coulomb) of the protein. In that case shall I consider the interaction between the OE1 and OE2 atoms in glutamte, or other such pairs? Including all pairs, except the bonded pairs, the

[gmx-users] Osmotic Pressure Calculations and fixed reference values of walls

Dear All, I am performing osmotic pressure simulations using 30 nucleoside molecules using 1D flat bottom restraints along Z-axis(Zmin and Zmax). I am using GROMACS 5.0.7 version and reference coordinates are provided using -r option in grompp. The osmotic pressure runs are performed under NPT