Re: [gmx-users] How the index is recognised for values more than 99999?

On 12/6/17 8:48 AM, ZHANG Cheng wrote: Hi Mark, I only calculate the RMSD for a particular group. So I need to use a index file, which explicitly indicates the atom indices within that group. 1) So if that group indices contain "1 2 3 ...", the Gromacs software will always assume they are

Re: [gmx-users] How the index is recognised for values more than 99999?

Hi Mark, I only calculate the RMSD for a particular group. So I need to use a index file, which explicitly indicates the atom indices within that group. 1) So if that group indices contain "1 2 3 ...", the Gromacs software will always assume they are 1st, 2nd, 3rd, ... atoms, instead of

Re: [gmx-users] How the index is recognised for values more than 99999?

Hi, The numbering of the coordinate file is not significant for this, precisely for that reason. Mark On Wed, Dec 6, 2017, 7:20 AM ZHANG Cheng <272699...@qq.com> wrote: > Dear Gromacs,I am doing the RMSD calculation for a particular group of > protein residues. My system also has water

[gmx-users] How the index is recognised for values more than 99999?

Dear Gromacs,I am doing the RMSD calculation for a particular group of protein residues. My system also has water molecules so there are more than 9 atoms. Thus, the 10th atom is indexed as 0, and 11th atom as 1, and so on. So if the index file for my group has an entry of 1, how