Re: [gmx-users] Long Range dispersion correction with Lennard-Jones PME

2016-07-21 Thread Mark Abraham
Hi, All the details are in the reference manual, e.g. section 4.9.2 Mark On Thu, Jul 21, 2016 at 6:21 PM Joel Jose Montalvo Acosta < montalvo...@gmail.com> wrote: > Dear David, > > Thanks for your answer. > > Following the papers you suggested me (also a recent paper titled > "Direct-Space

Re: [gmx-users] Long Range dispersion correction with Lennard-Jones PME

2016-07-21 Thread Joel Jose Montalvo Acosta
Dear David, Thanks for your answer. Following the papers you suggested me (also a recent paper titled "Direct-Space Corrections Enable Fast and Accurate Lorentzāˆ’ Berthelot Combination Rule Lennard-Jones Lattice Summation". JCTC 2015 *11* (12), 5737-5746.) plus your explanations I could

Re: [gmx-users] Long Range dispersion correction with Lennard-Jones PME

2016-07-20 Thread David van der Spoel
On 20/07/16 17:01, Joel Jose Montalvo Acosta wrote: Dear Gromacs users and developers, I want to understand how the long-range dispersion correction is implemented in gromacs when van der waals (vdw) interactions are computed with cut-off or PME, so I started reading the section 4.9.1 in the

[gmx-users] Long Range dispersion correction with Lennard-Jones PME

2016-07-20 Thread Joel Jose Montalvo Acosta
Dear Gromacs users and developers, I want to understand how the long-range dispersion correction is implemented in gromacs when van der waals (vdw) interactions are computed with cut-off or PME, so I started reading the section 4.9.1 in the gromacs (version 5.1.2) manual to check the involved