[gmx-users] Coulomb energies for a charge seperated species

Dear Gromacs Users, I am simulating a system that consists of a tryptophan linked to a thymine dimer (two thymine bases stacked together) and am interested in how the configurational properties of neutral tryptophan linked to neutral thymine compares with tryptophan cation linked to thymine an

[gmx-users] applications of principal component analysis

over a period of ~100ps. These water motions facilitate protein motions in some way and I am hoping to quantify this better. Ali Hassanali ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search

[gmx-users] selected forces

of the simulation. Any ideas/pointers/help would be greatly appreciated. Thanks in advance. Ali Hassanali -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search bef