[gmx-users] How the index is recognised for values more than 99999?
jalemkul at vt.edu
Fri Dec 8 13:50:07 CET 2017
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 1st, 2nd, 3rd, ... atoms, instead of 100001th, 100002th, 100003th, ... ?
Yes. GROMACS does what you tell it. If you want atom 1, use 1. If you
want atom 100001, use 100001.
> 2) And if I want the RMSD for the group containing atom 100001th, 100002th, 100003th, ..., I need to write their indices as 100001, 100002, 100003, ..., ?
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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