RE: [gmx-users] large charge group

together in space. Berk. Date: Thu, 20 Nov 2008 09:29:46 +0800 From: [EMAIL PROTECTED] To: gmx-users@gromacs.org Subject: Re: RE: [gmx-users] large charge group Hi Berk, Should the total charge for one charge group be necessarily an integer, such as 0, 1, -1? If I understand

Re: RE: [gmx-users] large charge group

： Discussion list for GROMACS users 抄送： 主题： RE: [gmx-users] large charge group Hi, The charge groups "only" affect the neighbor searching, which in practice means they affect everything. In Gromacs atoms in two different charge groups will only interactions when the center of geometry

RE: [gmx-users] large charge group

Hi, The charge groups "only" affect the neighbor searching, which in practice means they affect everything. In Gromacs atoms in two different charge groups will only interactions when the center of geometry of the two charge groups is within rlist. The worst case scenario, which has happend to