Re: [gmx-users] Coulomb Energies

2011-12-28 Thread Justin A. Lemkul
afsaneh maleki wrote: On 12/17/11, Saba Ferdous wrote: Dear Gromacs experts, I want to ask about coulomb energies. Like if coulomb-SR and coulomb-14 show high RMSD then what should we interpret from such results?? Average Coulomb Energy (kJ/mol) -1.62657e+06 RMSD 2236.85 Error Estimati

Re: [gmx-users] Coulomb Energies

2011-12-28 Thread afsaneh maleki
On 12/17/11, Saba Ferdous wrote: > Dear Gromacs experts, > > I want to ask about coulomb energies. Like if coulomb-SR and coulomb-14 > show high RMSD then what should we interpret from such results?? > > Average Coulomb Energy (kJ/mol) > > -1.62657e+06 > > RMSD > > 2236.85 > > Error Estimation >

[gmx-users] Coulomb Energies

2011-12-17 Thread Saba Ferdous
Dear Gromacs experts, I want to ask about coulomb energies. Like if coulomb-SR and coulomb-14 show high RMSD then what should we interpret from such results?? Average Coulomb Energy (kJ/mol) -1.62657e+06 RMSD 2236.85 Error Estimation 150 Total drift (kJ/mol) -894.82 Many thanks -- Saba

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

2009-05-14 Thread Ali Hassanali
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