Dear all,
I need to run MD calculations in order to follow the trajectories of a
very small molecule inside a protein. From previous calculations (not
MD) I have starting positions for this small molecule that all seem in
agreement with a possible path of motion inside the protein.
Now I need to access a MD program (without licensing costs).
I've had a look at the software list provided in Wikipedia (and tried to
install the software, in succession, alas without success):
cp2k - present for CentOS6 (with yum install ?) but appears to have
vanished for CentOS7;
gromacs requires a gcc version I don't have (even after having compiled
and installed a suitable gcc version, cmake complains about the "old
version" and stops);
NWChem is unhappy with the Python setup and doesn't compile.
I don't know how to solve all these OS version, library, unsuitable
binary etc problems. In fact I don't know if any of these 3 software
suites would be suitable for what I have in mind.
Hence would anyone know of a useful MD software suite that would be
suitable for my purpose and comes with statically linked binaries
suitable for Intel 64 (Linux) ? Just launch the executable and it runs,
no questions asked...
Thank you,
Fred.
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