Dear Sir/Madam,
I could like to analysis all hydrogen bond between a drug with the protein
during the simulations time.
I setup the ptraj file as below:
trajin DNA_drug.mdcrd 1 1000
solvent
solventdonor DRUG N1
solventacceptor DRUG C2 H2
solventacceptor DRUG N6 H61
hbond distance 5.0 angle 120.0
However, it comes up with an error message like this:
PTRAJ: solventdonor DRUG N1
Searching for solvent by residue name DRUG
Segmentation fault
Did I do anything wrong here?
Best regards,
Cat.
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Received on Sun May 20 2007 - 06:07:16 PDT
