AcquaAlta: A directional approach to the solvation of ligand-protein complexes.


FAQs: Frequently Asked Questions



Possible problems with complex submission and with the solvation of the complex


a. The complex is not a pdb file.

b. The complex contains missing atoms in either the protein main chains or side chains.

c. The ligand must be the last entry in the HETATM field of the pdb file.

d. The line-ending is not in the UNIX format.

e. The complex must comprehend a unique protein chain.

f. Problem in the atom type recognition.

g. The protein contains more than 8000 atoms.

h. The ligand is not a minimized structure (this can produce issues in the connectivity check procedure).




I didn't receive any e-mail with the solvated output file.

1. The procedure can take up to one day, please check your SPAM folder to check if the automatically generated e-mail has been considered as SPAM.

2. Please verify you correctly inserted your e-mail address. In case of wrong insertion please re-submitt the complex.



How to cite AcquaAlta.

G.Rossato, A.Vedani, M. Smiesko.
AcquaAlta: A directional approach to the solvation of ligand-protein complexes.
J. Chem. Inf. Model. 2011, DOI: 10.1021/ci200150p
ACS website.


If your problem is not addressed by these FAQs.

Please contact us, using the corresponding author e-mail address obtainable here.