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

Anton Feenstra feenstra at few.vu.nl
Mon Feb 7 18:07:09 CET 2005


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) *

  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
|_____________|_______________________________________________________|





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