[gmx-users] grompp single vs double precisions

Yang Ye leafyoung81-group at yahoo.com
Sat Mar 4 06:13:22 CET 2006

Mark Abraham wrote:
>> i have compiled the double version of mdrun. but i didn't for grompp 
>> since i didn't think it was necessary. the question i have for you 
>> guys is then: is the double version of grompp also necessary?
> I doubt single/double mdrun will matter to you for geometry 
> optimization. I don't know if double grompp is necessary to make 
> double mdrun effective - my guess would be not necessary.
There something to be disputable over whether necessary or not: in some
cases, necessary (if need to extend your simulation); in other cases,
not necessary (simply just run once). Compiling it is so easy, why not
save the risk to build it.

Yang YE

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