[gmx-users] Re: Energy minimizations taking really, really long?

shika pqah123 at gmail.com
Wed Oct 23 05:30:36 CEST 2013

It depending the time steps that u used or the molecule that u had is
big..Thats why ur EM take a long time..Is better take a long time
rather than quick but had a lot of errors..

On Wed, Oct 23, 2013 at 9:59 AM, Nimmy McNimmerson [via GROMACS]
<ml-node+s5086n5011918h42 at n6.nabble.com> wrote:
> I have some simulations of inserting a probe molecule into a bilayer. Some
> molecules work fine. However, a certain class of molecules is taking an
> absurdly long time to run the exact same simulation, even though I energy
> minimized the molecules individually beforehand and there are no overlaps.
> What might be going wrong?
> Thanks.
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Best Regards,

Nur Syafiqah Abdul Ghani,
Theoretical and Computational Chemistry Laboratory,
Department of Chemistry,
Faculty of Science,
Universiti Putra Malaysia,
43400 Serdang,
alternative email : syafiqahabdulghani at gmail.com @ GS33669 at mutiara.upm.edu.my

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