Hi,
I am fairly new to the software, and I am working with a new install on new Linux machines. I am getting an unexpected error when I try to save the parameters in XLeap. I have checked all of the files in each directory within leap and they all seem to be the same as on the older computers (which run Unix and XLeap works fine on them). I have included the error that appears in XLeap:
> saveamberparm j 2c9_flpnad_t2md1.top 2c9_flpnad_t2md1.crd
Checking Unit.
ERROR: The unperturbed charge of the unit: 0.880130 is not integral.
WARNING: The unperturbed charge of the unit: 0.880130 is not zero.
-- ignoring the error and warning.
Building topology.
Building atom parameters.
For atom: .R<HEM 478>.A<NA 2> Could not find type: NP
For atom: .R<HEM 478>.A<NC 58> Could not find type: NP
For atom: .R<HEM 478>.A<ND 72> Could not find type: NP
Parameter file was not saved.
Any help would be greatly appreciated.
Thanks,
Jason
---------------------------------
Get the Yahoo! toolbar and be alerted to new email wherever you're surfing.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jun 27 2007 - 06:07:40 PDT
