Hello all,
I want to run the simulation for complex using AMBER.
I have generated the mol2 file of LIGAND by using this command:-
antechamber -fi pdb -fo mol2 -i LIGAND.pdb -o LIGAND.mol2 -c bcc -pf y -nc
0 (as my ligand is neutral).
Further, I generated the frcmod by using parmchk.
Run the tleap successfully.
Minimize the system.
But when i run the heating for 500 ps,, I got the following error:-
Error: an illegal memory access was encountered launching kernel
kcleaForces cudaFree GpuBuffer::Deallocate failed an illegal memory access
was encountered
But, when i generated the mol2 without considered the charges bcc by using
this command:-
antechamber -fi pdb -fo mol2 -i LIGAND.pdb -o LIGAND.mol2 -pf y
I did not get any error in running heating and able to run the MD
successfully.
However, without charges considerations affected my simulations results.
So, please suggest me how to deal with bcc charges with my ligand, so that
i can run the complex structure simulation.
Thanks in advance.
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Received on Fri Aug 17 2018 - 11:00:02 PDT
