Hi,
I use antechamber in tleap to generate the topology and coordinate for a ligand which is a nucleotide (Formula: C12H20N4O14P3). The warning is that the charge is equal to -3.0. Can anyone give an idea how to solve this warning?
--------------------
Checking Unit.
WARNING: The unperturbed charge of the unit: -2.999980 is not zero.
-- ignoring the warning.
Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
Building improper torsion parameters.
old PREP-specified impropers:
total 0 improper torsions applied
0 improper torsions in old prep form
Building H-Bond parameters.
Not Marking per-residue atom chain types.
Marking per-residue atom chain types.
(no restraints)
> edit MGO
Unit Editor: > charge MGO
Unit Editor: Total unperturbed charge: -3.0000
Unit Editor: Total perturbed charge: -3.0000
> quit
--------------------------
Thanks,
Amor A. San Juan
Send instant messages to your online friends
http://uk.messenger.yahoo.com
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jun 01 2008 - 06:07:27 PDT
