[gmx-users] Re: Re: unusually long run required

[Anton Feenstra]

jaimin at iitb.ac.in wrote:

> Dear Users,
> I am stuck.
> There is no md.log file generated in folder in which I carry out mdrun.
> There are only em.log and pr.log files (I use the format of the example
> given for Ribonuclease S peptide on the "getting started" page.)

*DO* *NOT* *USE* *THE* *DEMO* *SCRIPTS* *FOR* *PRODUCTION* *RUNS*.
Although they may work, they leave you almost completely out of control 
and unable to pinpoint sources of problems (as you are experiencing now)!

Instead, copy the necessary input files (.mdp, .gro, .top, .itp, etc)
to a new directory and run grompp, mdrun etc there yourself.


-- 
Groetjes,

Anton

* NOTE: New Phone & Fax numbers (below) *

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|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
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