Re: [gmx-users] vdW cutoff

2011-07-26 Thread Justin A. Lemkul
Fabian Casteblanco wrote: Hello, I am quite confused on whether it is better to use a standard cut-off scheme for vdW interactions or if its better to use a switch or shift function for this. I am doing a free energy calculation on the solvation of a drug molecule in a solvent (on CHARMM ff)

[gmx-users] vdW cutoff

2011-07-26 Thread Fabian Casteblanco
Hello, I am quite confused on whether it is better to use a standard cut-off scheme for vdW interactions or if its better to use a switch or shift function for this. I am doing a free energy calculation on the solvation of a drug molecule in a solvent (on CHARMM ff) so I want to be as accurate as

Re: [gmx-users] vdw cutoff options for opls forcefield

2011-04-28 Thread Mark Abraham
On 4/29/2011 8:28 AM, Sanku M wrote: Hi, I was wondering whether someone can comment on what vdw-cutoff scheme will be suitable when using a molecule under OPLS/AA force field . Also, providing some details about what cut-off value one should use will be really helpful. Generally, one sho

[gmx-users] vdw cutoff options for opls forcefield

2011-04-28 Thread Sanku M
Hi, I was wondering whether someone can comment on what vdw-cutoff scheme will be suitable when using a molecule under OPLS/AA force field . Also, providing some details about what cut-off value one should use will be really helpful. Thanks Sanku-- gmx-users mailing listgmx-users@gromacs