[gmx-users] gmx sasa

Justin Lemkul jalemkul at vt.edu
Thu Aug 10 19:42:42 CEST 2017

On 8/9/17 10:00 PM, Mohammad Zahidul Hossain Khan wrote:
> Dear Sir
> Does anyone know how to measure the SASA energy with unit (kj/mol or
> kcal/mol)
> when i give this command:
> *gmx sasa -f b.trr -s b.tpr -o b.xvg*
> I got in Y-axix "Area (nm\S2\N)"
> and when I give this command
> *gmx sasa -f b.trr -s b.tpr -odg b.xvg*
> I got in Y axix "D Gsolv"
> but I do not know the unit.
GROMACS always uses SI units (see chapter 2 of the PDF manual).



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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