[gmx-users] Regarding MD simulations involving metal ion (Mn)

Dear All, I need to simulation of protein-ligand with coordinated metal ion bound to ligand. The metal ion is Mn+2, Advise me whether its correct to use CHARMM36 and OPLSS force field for parameterization? What things should taken care while simulating such cases where we have metals with

[gmx-users] Regarding protein-ligand-metal complex simulations

Dear All, I need to simulation of protein-ligand with coordinated metal ion bound to ligand. The metal ion is Mn+2, Advise me whether its correct to use CHARMM36 and OPLSS force field for parameterization? What things should taken care while simulating such cases where we have metals with

[gmx-users] regarding error during EM

*Fatal error:* 25 particles communicated to PME node 2 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x. This usually means that your system is not well equilibrated. -- Gromacs Users mailing list * Please search the archive at

[gmx-users] Waiting for protein-protein MD tutorial...Justin....!!!!

HI Justin We all the users of gromacs are waiting for a protein-protein interaction MD simulation from you... Please take some time for us and give us an awesome tutorial as you have done earlier. Thank you in advance Dhaval Patel PhD Student, Indian Institute of Advanced Research,Gandhinagar