[gmx-users] amyloid simulation in water+glucose
spoel at xray.bmc.uu.se
Tue Sep 2 22:03:00 CEST 2003
On Tue, 2003-09-02 at 18:27, Aswin Narain wrote:
> Hi all
> As a relative new-bie to gromacs I did not really
> understand the reply. But then, the energy
> minimization that I tried was a flop as well. The
> result was: converged to machine precision. Step size
> too small.
> A more detailed answer will be really helpful!
start with a single molecule
minimize the structure
build a box with genconf
fill the box with water using genbox
check after each step whether it went well (e.g. check energy components
> Aswin Sai Narain. S
> Centre for Biotechnology
> Anna University
> Chennai 25
> 20, 3rd main road
> Chennai 61
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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