Cyclic failure at residue.

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helloworld
Cyclic failure at residue.

Can anyone help me with this error ?
What does cyclic failure mean?

***********************************************************************************************************************
Conversion of residue 11 failed , HDLC failure gauge: 2976

Cyclic failure at residue 11, stopping

DL-FIND ERROR:
Residue conversion error

jumped out of DL-Find with code 1
exit -1
*****************************************************************************************************************************

Thank you,

tomkeal
tomkeal's picture
Cyclic failure at residue.

Hi,

This is an error with the conversion process to/from Cartesians to HDLC. It might be a sign that you have an unusual or unphysical geometry in residue 11, which should be checked. If there is nothing obviously wrong it might be something subtle to do with the conversion process, in which case it would probably be most straightforward to use Cartesians instead.

Best wishes,

Tom

helloworld
Unusual & Unphysical geometry

What do you mean by unusual & unphysical geometry?

tomkeal
tomkeal's picture
Unusual & Unphysical geometry

One that does not look correct according to chemical intuition.

helloworld
Should I check my force field

Should I check my force field parameters for that and make sure all the values are correct ? Doesn't show any error when I run in charmm.

kakali
As Tom had mentioned to you

As Tom had mentioned to you before that it is an error with the conversion process to/from Cartesians to HDLC. You can check your path.xyz file to see any usual or unphysical geometry which would confirm this conversion issue. Otherwise, as Tom already suggested, you could just use cartesian coordinate and avoid this conversion.
Best,
Kakali

helloworld
Hi, I did not see anything

Hi, I did not see anything unusual in path.xyz . But using Cartesian coordinates I cannot compare it's energy with other intermediates which I have optimised in hdlc coordinates.

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