[gmx-users] Group vs Verlet cutoff scheme

#SUKRITI GUPTA# SUKRITI002 at e.ntu.edu.sg
Wed Jan 11 11:23:44 CET 2017

Hi all,

I have a system containing few small ions in water and I was running it on Gromacs 4.5.6 version. However I have run all these simulations with PME electrostatics using group cutoff scheme, as that is only available in older version of Gromacs. Will I be getting different result if I run the same simulations with Verlet cutoff scheme in newer version of gromacs or is it okay to continue using group cutoff scheme in new version also?

Also, I have read that buffered pairlist is required if we are  using group cutoff scheme. What exactly do we need to do for that?



Sukriti Gupta (Ms) | PhD Student | Energy Research Institute @ NTU (ERI at N) | Nanyang Technological University
N1.3-B4-14, 50 Nanyang Avenue, Singapore 639798
Tel: (65) 81164191 GMT+8h | Email:sukriti002 at e.ntu.edu.sg | Web:erian.ntu.edu.sg<http://www.ntu.edu.sg/home/xuzc/People.html>

More information about the gromacs.org_gmx-users mailing list