What kind of CHARGES should I save in Sybyl as MOL2 input file for eHiTS?
According to Tripos’ MOL2 file format definition (from 2005) the charge type associated with a molecule in a mol2 file could have one of the following values: NO_CHARGES, DEL_RE, GASTEIGER, GAST_HUCK, HUCKEL, PULLMAN, GAUSS80_CHARGES, AMPAC_CHARGES, MULLIKEN_CHARGES, DICT_ CHARGES, MMFF94_CHARGES, USER_CHARGES In eHiTS we accept ALL of the above charge types, and consequently use the charge values coming from the mol2 input file, except for the type: NO_CHARGES In that case, we completely ignore all the charge values in the file. We have recently seen some input files coming from Sybyl 8.0, that looked like this: USER_CHARGES INVALID_CHARGES These kind of files will be perceived incorrectly by eHiTS v9 series, because eHiTS will still use the charges, despite it’s stated in the second line not to. To avoid this, either set the charge values correctly in your mol2 file or if you do not have such information about your system, use NO_CHARGES – and eHiTS will automatically calculate it fo
