Re: [gmx-users] Warning: For efficient BFGS minimization, use shift/switch/PME instead of cut-off

Thank you for your suggestions. I followed your instruction and applied potential modifier during energy minimization. However, the problem still persists. Please suggest what to do. On 9/26/14 5:34 AM, GAYATHRI S wrote: Hello everyone, I'm running a simulation with Verlet scheme (for

Re: [gmx-users] Warning: For efficient BFGS minimization, use shift/switch/PME instead of cut-off

On 10/8/14 2:26 AM, GAYATHRI S wrote: Thank you for your suggestions. I followed your instruction and applied potential modifier during energy minimization. However, the problem still persists. Please suggest what to do. OK, so there's simply a problem with input checking in grompp.

[gmx-users] Warning: For efficient BFGS minimization, use shift/switch/PME instead of cut-off

Hello everyone, I'm running a simulation with Verlet scheme (for GPU). I've used cut-off method for van der Waals interactions and PME for electrostatic interactions. For energy minimization, I used steepest descent, conjugate gradient and l-bfgs sequentially. However, when I come to BFGS

Re: [gmx-users] Warning: For efficient BFGS minimization, use shift/switch/PME instead of cut-off

On 9/26/14 5:34 AM, GAYATHRI S wrote: Hello everyone, I'm running a simulation with Verlet scheme (for GPU). I've used cut-off method for van der Waals interactions and PME for electrostatic interactions. For energy minimization, I used steepest descent, conjugate gradient and l-bfgs