# CMIP titration service failure

**URL:** <https://ask.bioexcel.eu/t/cmip-titration-service-failure/317>\
**Category:** MDWeb\
**Created:** [March 14, 2017, 3:04pm UTC](https://ask.bioexcel.eu/t/cmip-titration-service-failure/317 "2017-03-14T15:04:06Z")\
**Posts on this page:** 2\
**Page:** 1

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**Author:** ![shivgupta218](https://avatars.discourse-cdn.com/v4/letter/s/df788c/32.png) [@shivgupta218](https://ask.bioexcel.eu/u/shivgupta218)\
**Post date:** [March 14, 2017, 3:04pm UTC](https://ask.bioexcel.eu/t/cmip-titration-service-failure/317/1 "2017-03-14T15:04:06Z")

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Please help with following error:

“Running titrateStructureFromPDBText Service (CMIP titration)…  
Service Failure.  
Workflow Stopped, see program log files.”

Above error occured during AMBER and GROMACS full MD setup

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<div class="post-metadata">

**Author:** ![adam.hospital](https://dub1.discourse-cdn.com/flex013/user_avatar/ask.bioexcel.eu/adam.hospital/32/151_2.png) [@adam.hospital](https://ask.bioexcel.eu/u/adam.hospital)\
**Post date:** [March 15, 2017, 10:13am UTC](https://ask.bioexcel.eu/t/cmip-titration-service-failure/317/2 "2017-03-15T10:13:19Z")

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Dear Shiv Gupta,

please, try to change atom names for your ligand in the input pdb, as the ones you have are too general and do not match the ones in the library (.lib). Tools adding missing atoms are trying to add all atoms from the library that are not in the structure, and so they need to match.

HETATM 1 N LIG d 1 30.114 20.024 18.847  
HETATM 2 C LIG d 1 29.088 20.898 18.900  
HETATM 3 O LIG d 1 29.291 22.083 18.723  
HETATM 4 N LIG d 1 27.840 20.457 19.149  
HETATM 7 C LIG d 1 31.472 20.505 18.578  
HETATM 8 C LIG d 1 32.141 20.870 19.877  
HETATM 9 C LIG d 1 31.741 20.264 21.056  
HETATM 10 C LIG d 1 32.351 20.594 22.253  
HETATM 11 C LIG d 1 33.366 21.529 22.277  
HETATM 12 C LIG d 1 33.774 22.143 21.093  
HETATM 13 C LIG d 1 33.155 21.806 19.892  
HETATM 14 C LIG d 1 34.865 23.148 21.114  
HETATM 15 N LIG d 1 35.875 23.188 21.996  
HETATM 16 C LIG d 1 36.654 24.200 21.728  
HETATM 17 N LIG d 1 36.159 24.844 20.655  
HETATM 18 N LIG d 1 35.005 24.146 20.268  
HETATM 20 C LIG d 1 26.726 21.406 19.204  
HETATM 21 C LIG d 1 26.617 22.027 20.625  
HETATM 22 C LIG d 1 25.653 21.060 21.329  
HETATM 23 C LIG d 1 24.786 20.538 20.211  
HETATM 24 C LIG d 1 24.705 21.752 22.309  
HETATM 25 C LIG d 1 25.422 20.693 18.989  
HETATM 26 C LIG d 1 23.473 20.105 20.348  
HETATM 27 C LIG d 1 24.828 20.203 17.835  
HETATM 28 C LIG d 1 23.564 19.637 17.971  
HETATM 29 C LIG d 1 22.870 19.623 19.200  
HETATM 30 C LIG d 1 22.801 20.166 21.681  
HETATM 31 C LIG d 1 23.684 20.719 22.786

Please keep us informed about your progress.

Thanks for using our tool.