Re: [gmx-users] PLUMED-GROMACS force constant, angle unit

2012-08-14 Thread Justin Lemkul
On 8/14/12 2:15 PM, tarak karmakar wrote: Hi David, Thanks for the reply. But I rechecked the paper [ http://www.sciencedirect.com/science/article/pii/S0009261408007975] as I mentioned earlier, the unit of the harmonic force constant for the dihedral is kcal/mol/deg^2. Again if the force const

Re: [gmx-users] PLUMED-GROMACS force constant, angle unit

2012-08-14 Thread tarak karmakar
Hi David, Thanks for the reply. But I rechecked the paper [ http://www.sciencedirect.com/science/article/pii/S0009261408007975] as I mentioned earlier, the unit of the harmonic force constant for the dihedral is kcal/mol/deg^2. Again if the force constant unit is independent of degree or radian th

Re: [gmx-users] PLUMED-GROMACS force constant, angle unit

2012-08-14 Thread David van der Spoel
On 2012-08-14 14:27, tarak karmakar wrote: Dear All, In the manual I see the unit of the k{theta} is kJ/mol/rad^2. But Neale et al in Chemical Physics Letters 460 (2008) 375–381 has applied the harmonic restraints with a force constant of 0.0364 kcal/mol/deg^2 for the phi and psi dihedral angle