On 2/11/13 4:09 PM, Pengzhi Zhang wrote:
Hello there,
I'm a gromacs newbie. I am using gromacs function g_anaeig to do principle
component analysis. I use coordinates (converted to be .trr files for
gromacs) and topology from amber. I know that gromacs works with units like
nm, kJ/mol etc, while amber with angstrom. Does anyone know that when
gromacs read the coordinate files, whether it assumes the values are in nm
or in angstrom (if so, gromacs converts them by itself to nm without telling
us)?
Gromacs uses nm for everything except when a .pdb file is specified for input or
output, in which case Angstrom is used.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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