[gmx-users] Spherical constraint (spherical force)

Dear gmx-user, I would like to simulate an isolated drop of water (without PBC). To prevent water molecules form evaporation I would like to create a spherical constraint around the system. In recent article in PNAS (Caleman, Hub, van Maaren, van der Spoel, v. 108, 6838 (2011)) where the

Re: [gmx-users] Spherical constraint (spherical force)

On 17/10/2011 11:41 PM, Mikhail Stukan wrote: Dear gmx-user, I would like to simulate an isolated drop of water (without PBC). To prevent water molecules form evaporation I would like to create a spherical constraint around the system. In recent article in PNAS (Caleman, Hub, van Maaren,

Re: [gmx-users] Spherical constraint (spherical force)

Hi Mikhail, we hard-coded the flat-bottom potential into bondfree.c which is in src/gmxlib. I send you the source file in a separate e-mail. The patch will replace all position restraints by a flatt-bottom spherical potential with a flat radius of 1.4nm. If you want a different radius