Re: [gmx-users] General Questions about Molecular Dynamics

2011-12-25 Thread Jussi Lehtola
On Sun, 25 Dec 2011 20:45:44 + (GMT) Lara Bunte wrote: > Hello > > I have a few questions about molecular dynamics simulations. > > 1) For a molecule Newton's equation of motion is solved. Do I get > here one resulting force for the hole molecule or do I get a lot of > forces, one for each a

Re: [gmx-users] General Questions about Molecular Dynamics

2011-12-25 Thread Mark Abraham
On 12/26/2011 7:45 AM, Lara Bunte wrote: Hello I have a few questions about molecular dynamics simulations. 1) For a molecule Newton's equation of motion is solved. Do I get here one resulting force for the hole molecule or do I get a lot of forces, one for each atom? 2) The force is calcul

Re: [gmx-users] General Questions about Molecular Dynamics

2011-12-25 Thread Justin A. Lemkul
Lara Bunte wrote: Hello I have a few questions about molecular dynamics simulations. 1) For a molecule Newton's equation of motion is solved. Do I get here one resulting force for the hole molecule or do I get a lot of forces, one for each atom? Forces per atom at each timestep can be w

[gmx-users] General Questions about Molecular Dynamics

2011-12-25 Thread Lara Bunte
Hello I have a few questions about molecular dynamics simulations. 1) For a molecule Newton's equation of motion is solved. Do I get here one resulting force for the hole molecule or do I get a lot of forces, one for each atom? 2) The force is calculated from the potential. This consists of th