Hi amber developers,
I have tried to use fastbld on 1hxb (see ligand pdb attached) and then tried to use the single commands sequentially:
These are the error messages:
fixbond lig
sleap: fixbo.cpp:108: void mort::fixbo_hard(mort::moref_t&, std::set<int, std::less<int>, std::allocator<int> >&): Assertion `elem==PHOSPHORUS || elem==SULFUR || elem==CHLORINE || elem==BROMINE || elem==IODINE' failed.
addhydr lig
sleap: addhs.cpp:147: void mort::addHs_impl(mort::moref_t&, int, double, double, std::vector<std::valarray<double>, std::allocator<std::valarray<double> > >&): Assertion `i<4' failed.
Unfortunately, I cannot figure out the difference to the 1hpv test case.
Hope that helps to bring sleap forward!
Best,
Oliver
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Received on Sat Nov 07 2009 - 13:00:04 PST
