Dear Users, I am trying to do Protein-Ligand MD simulations using GROMACS. I have tried to build topology files of my ligands using external tools like PRODRG server. I tried to correct the charges in line with Dr. Justin's paper *Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies, *but seems i cannot find the way, as the system crashes down during the solvating stage with an error message;* the net charge of my structure is not an integer value. *
I will be glad to get any assistance. Thank you. -- *MUSYOKA THOMMAS MUTEMI Mob nos **+27844846540** B.Sc Biochemistry (Kenyatta University),MSc Pharmaceutical Science (Nagasaki University)* *PhD Student-Bioinformatics (Rhodes University) *Skype ID- MUSYOKA THOMMAS MUTEMI Alternative email - thom...@sia.co.ke * "Do all the good you can, By all the means you can, In all the ways you can, In all the places you can, At all the times you can, To all the people you can, As long as ever you can." - John Wesley. * -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists