[gmx-users] one question about g_rdf under version 3.3.3

Hi, all, I have one question about g_rdf under version 3.3.3: g_rdf has two options:-com and -rdf. According to "g_rdf -h", -com calculates the center of mass of the first group, -rdf calculate the rdf type: atom, molecule-COM/COG, residue-COM/COG. My question is -rdf calculates the atom/com/co

[gmx-users] Question about g_rdf under Version 3.3.3:

Hi all, Recently, I post one question about g_rdf under Version 3.3.3. After discussing with Florian Dommert, and rereading the code of gmx_rdf.c, I have the following results: 1. -nocom -rdf atom is reliable; 2. -com calculates the com of the WHOLE first group!, not the com of the molecules/re

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 correctly, the answer is yes. However in this case, the large charge group always happens except opls-aa force field. regards, 发件人： Berk Hess 发送时间： 2008-11-20 00:21:07 收件人： D