[gmx-users] Gromacs adds much more water than tleap in Amber when solvate ?

2011-07-11 Thread chicago.ecnu
Dear Gromacs users, I'm want to use Gromacs as the main tool in my study , since Gromacs is much faster than other MD packages. I'm trying to switch from Amber to Gromacs recently. The system I test is a RNA , contains about 2000 atom. In tleap of Amber , the command is "

[gmx-users] Position restraint code , where ?

2011-07-10 Thread chicago.ecnu
Dear Gromacs Users, Harmonic potentials are used in Gromacs for imposing restraints on the motion of the system. V = 1/2 * k * (x-x0)^2 And the forces are : F = -k * (x-x0) . ... I want to use constant force for the restraint. Just scale the force : F = -k * (x-x0)

[gmx-users] Position restraint code , where ?

2011-07-10 Thread chicago.ecnu
Dear Gromacs Users, Harmonic potentials are used in Gromacs for imposing restraints on the motion of the system. V = 1/2 * k * (x-x0)^2 And the forces are : F = -k * (x-x0) . ... I want to use constant force for the restraint. Just scale the force : F = -k * (x-x0)