On Mon, Sep 02, 2013, sunyeping wrote:
>
> I tried to compile ambertools using "./configure gnu", but when I enter
> "make install" command, it comes out many error related to fftw3. so
> I recompile it with "./configure -nofftw3 gnu", and this time "make
> install" command seems successful, and "make test" all passed. However,
> does anyone know what is the effect of the "-nofftw3" flag on
> ambertools function? Would it affects the input parameter file
> preparation and makes similation fail? By using the .top and .crd
> files prepared by ambertools, I find the simulation system collapsed
> rapidly during minimization. Is it related to the fftw3 problem?
They are unrelated. Programs that required fftw3 (pbsa, rism, mdgx) are not
compiled if the -nofttw3 flag is given.
It would be of interest to know what the "many" errors were, and what version
of the gnu compilers you are using.
...dac
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Received on Mon Sep 02 2013 - 06:30:03 PDT
