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

ficiency and accuracy, charge group should consist of a few atoms.\n" "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.\n", Berk > Date: Wed, 19 Nov 2008 10:01:01 -0600 > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: [gmx-users] larg

[gmx-users] large charge group

Hello All Recently I have figured out the biggest problem that made my system unstable. I have parameterized a molecule pretty similar to octane. A single charge group used to be assigned to this molecule. With 1 nm cut-off distance for LJ interaction and the direct space for electrostatic interac