[gmx-users] Re: inconsistent energies

, AMBER10 also changes coordinates slightly on using: imin=0, maxcyc = 0, ncyc = 0, ntb = 0, cut = 9 Is there any other way of calculating a single point energy by GROMACS? -Vlad On 8/01/2011 12:10 AM, Vlad Isaev wrote: >* Hi, *>* *>* I want to calculate the energy of a peptide. No min

[gmx-users] inconsistent energies

Hi, I want to calculate the energy of a peptide. No minimization, or md, just the energy at 0 K. I use this input: integrator = steep nsteps = 0 nstenergy= 1 nstlist = 0 ns_type = simple pbc = n

[gmx-users] force field changes in version 4.5.1

I am trying to figure out changes made in v 4.5.1 in share/gromacs/top. In earlier versions, there were some defined variables, e.g., hyp_prop_1 for hydroxyprolines and grep -r hyp_prop_1 ~/gromacs_4.0.5/share/gromacs/ top/ would show ~15 lines, including for example: ffamber99bon.itp:#define hy