On 8/26/19 7:04 AM, Ayesha Fatima wrote:
Dear All,
I have come across another issue
When i want to use opls itp for cholesterol, it gives me this error " Fatal
error:
Residue 'OL' not found in residue topology database"
It does not take CHOL as the residue name as given below
That suggests your input file has incorrect formatting. If it is a PDB
file, the column positions are fixed. The error is consistent with the
"CHOL" residue name having been shifted by two characters/columns.
-Justin
[ atoms ]
; nr type resnr residue atom cgnr charge mass typeB
chargeB massB
1 opls_158 1 CHOL C1 1 0.2050 12.011
2 opls_140 1 CHOL H1 1 0.0600 1.008
3 opls_154 1 CHOL O1 1 -0.6830 15.9994
Any suggestions?
Thank you
regards
--
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
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