[gmx-users] genbox Not enough memory

Christopher Neale chris.neale at mail.utoronto.ca
Wed Oct 10 18:49:53 CEST 2012

So perhaps you don't need a box this big?

a box length of 25 nm might be within your available memory. Otherwise, talk to your cluster's sysadmins.

I am not sure that you're going to get any useful statistics on a box of length 250 nm in any event. A box that size will fit about 1 billion atoms if you're using an all-atom force field. Even a box length of 25 nm will give you 1 million atoms, for which you're going to need some pretty serious computational resources.


-- original message --

Thanks..You are right...The last line of gro file says 250 so it is in nm!...

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