[gmx-users] editconf -density
gromacs at danpeg.com
Sun Aug 9 18:26:43 CEST 2015
You do not state your original density. But lets say you need to reduce volume 3% to get your correct density. Use:
ediftconf -f solv_large.gro -o solv_large_scaled.gro -scale 1 1 0.97
Just do a quick side calculation for what you need and substitute in for 0.97.
> On Aug 9, 2015, at 4:18 AM, James Lord <jjamesgreen110 at gmail.com> wrote:
> Hi all,
> I have a solvent filled in a box of dimensions 12 12 12 (solv_large.gro).
> I want to adjust the density of system to 824 kg/m3. But I want editconf to
> just change the volume only by changing the z direction ? is that possible?
> I did
> ediftconf -f solv_large.gro -o solv_large_scaled.gro -density 824
> But it changes the x,y,z to adjust the density. Is it possible to ask
> editconf to do this only by changing for example z?
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