On 10/5/12 5:35 AM, lloyd riggs wrote:
you have to play with the ratio usually of domain decompositions Vs. Grid size,
I had that error some time ago though, if you look at the generated .mdp from
the one you show (-o xxx.mdp), then look at the set FFT or xyz grid spacing and
play with it.
you have to play with the ratio usually of domain decompositions Vs. Grid size,
I had that error some time ago though, if you look at the generated .mdp from
the one you show (-o xxx.mdp), then look at the set FFT or xyz grid spacing and
play with it. It dosent like odd numbers or non-whole d
On 10/4/12 4:54 PM, Sonia Aguilera wrote:
Hi,
I am performing a free energy calculation based on Justin Lemkul's tutorial.
My system is a protein in water and dodecane and I'm coupling the protein
considering none to only vdw interactions for my lambda 0 and 1 states.
However, I get this error
Hi,
I am performing a free energy calculation based on Justin Lemkul's tutorial.
My system is a protein in water and dodecane and I'm coupling the protein
considering none to only vdw interactions for my lambda 0 and 1 states.
However, I get this error when trying to minimize the system:
Fatal e
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