[gmx-users] Changing the pH

Dear GROMACS users, Does someone now how to procede to change the pH of a MD simulation from the physiologic one (7.4) to 6.5 ? Tanos Celmar Costa Franca - D.Sc Coordenador do Programa de Pos-graduacão em Química Secão de Engenharia Química - SE/5 Instituto Militar de Engenharia - IME Rio

[gmx-users] Heme group in the forcefield gromos53a6

FE2+ not found How can it happen if the gromos53a6 force field have parameters to the heme group ? Does someone knows how to fix it ? Tanos Celmar Costa Franca - D.Sc Coordenador do Programa de Pos-graduacão em Química Secão de Engenharia Química - SE/5 Instituto Militar de Engenharia - IME Rio

[gmx-users] Molecule redefined

Dear gmx users, Does someone knows what does it means the error mesage below and how do I fix it ? Program grompp, VERSION 4.0.3 Source code file: ../../../../src/kernel/toppush.c, line: 1006 Fatal error: moleculetype NDP is redefined I thank i advance for any help. Tanos Celmar Costa