On 1/10/19 11:35 AM, Hermann, Johannes wrote:
Hi Justin,
I did not upgrade to version 2018. So I do not know.
If you can, please try it, as neither the 5.1.x nor the 2016.x series is
receiving bug fixes like these.
-Justin
All the best
Johannes
On 10.01.19 17:19, Justin Lemkul wrote:
On 1/10/19 9:47 AM, Hermann, Johannes wrote:
Dear all,
I "solved" the issue and want to share it with you in case someone
runs in the same trouble. Unfortunately for me it seems like a bug:
When I use my old gromacs version 5.1.4 the command works just fine.
Does the problem persist in version 2018 or 2019?
-Justin
All the best
Johannes
On 09.01.19 16:44, Hermann, Johannes wrote:
Dear gromacs-users,
I generated and equilibrated a box (4 x 4 x 4 nm) containing a
mixture of water and methanol. With this I wanted to solvate my
protein:
gmx solvate -cp protein.gro -cs wat-methanol.gro -o prot_solv.gro
-p topol.top
However, this results in an error starting with:
*** Error in `gmx_mpi': free(): invalid pointer: 0x000000000364d1c0
***
Has anyone experienced this before? Has anyone a suggestion what
might have gone wrong?
Thank you very much in advance.
All the best
Johannes
______________________________________
*Technische Universität München*
*Johannes Hermann, M.Sc.*
Lehrstuhl für Bioverfahrenstechnik
Boltzmannstr. 15
D-85748 Garching
Tel: +49 8928915730
Fax: +49 8928915714
Email: j.herm...@lrz.tum.de
http://www.biovt.mw.tum.de/
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
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