[gmx-users] Re: Energy miscalculation

hi gmx-users sorry for this pack of emails. the page has not a good format. you can find my text included to this email. thanks hi gmx-users In order to discover the miscalculation that gromacs computes in a system of 450 molecules in vacuum and after a gmx-user guidance i ran a simulation of o

[gmx-users] Re: Energy miscalculation

2) deleting the  [pairs] and all the lines below I)from md.log Step           Time         Lambda              0        0.0        0.0 Grid: 3 x 3 x 3 cellsLong Range LJ corr.: 3.8522e-03Long Range LJ corr.: Epot -0.00732091, Pres: -0.00379895, Vir: 0.00732091   Energies (kJ/mol)        

[gmx-users] Re: Energy miscalculation

3) deleting only the last line of the [pairs] I)from md.log Step           Time         Lambda              0        0.0        0.0 Grid: 3 x 3 x 3 cellsLong Range LJ corr.: 3.8522e-03Long Range LJ corr.: Epot -0.00732091, Pres: -0.00379895, Vir: 0.00732091   Energies (kJ/mol)          A

[gmx-users] Re: Energy miscalculation

1)leaving the top file as it is above I)from md.log Step           Time         Lambda              0        0.0        0.0 Grid: 3 x 3 x 3 cellsLong Range LJ corr.: 3.8522e-03Long Range LJ corr.: Epot -0.00732091, Pres: -0.00379895, Vir: 0.00732091   Energies (kJ/mol)          Angle Ryc

[gmx-users] Re: Energy miscalculation

3) deleting only the last line of the [pairs] I)from md.log Step           Time         Lambda              0        0.0        0.0 Grid: 3 x 3 x 3 cellsLong Range LJ corr.: 3.8522e-03Long Range LJ corr.: Epot -0.00732091, Pres: -0.00379895, Vir: 0.00732091   Energies (kJ/mol)