Dear amber users,
When I try to perform ala scanning on my system, an error appeared in my output file: WARNINGS: Invalid alanine scanning topology file(s)! It will not be performed.
As a result, no mutational energy was calculated.
I read the manual carefully, and try to delete the side chain of Lys to ALA (only one mutation on the ligand). The name is also changed. Then the mutant_ligand_prmtop, mutant_complex_prmtop and mutant_receptor_prmtop were produced using leap. Can anyone tell what is wrong?
I appreciated for your help!
Rilei Yu
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Received on Fri Apr 30 2010 - 08:00:05 PDT
