feenstra at few.vu.nl
Wed Sep 8 13:09:57 CEST 2004
David van der Spoel wrote:
> On Mon, 6 Sep 2004, Dinesh Pinisetty wrote:
>> I tried using
>> algorithm = steep.
>> It still did not work for me
> you need to checkout the online manual
> I was wrong, there is no option algorithm
You can look at the mdout.mdp file that grompp has written, that will
contain all options explicitly (those you set, as well as the defaults).
There will be a line '<something> = md' at the beginning, that you must
change to '... = steep'.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" (RHCP) |
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