Hi, I encountered a problem when I use ctp as follows: ERROR: Could not allocate MD atoms to QM atoms or weights in fragment T5H1 in segment T5H1 in molecule T5H1 due to inconsistent number of columns (MD: 93, QM: 93) Weights: 0). NOTE: To define an MD atom without QM counterpart, insert a single ':' in the associated QM-atoms column and specify a mapping weight of 0. an error occurred: Inconsistency in mapping file. I compared the sample mapping.xml, and found that the mapping.xml I prepared has not </weights> . Please see attachment! I guess that I know how to define weights, I should define them by myself ?
Could you give me some suggestions? -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/364e83bc.45839.171766e2905.Coremail.21737066%40zju.edu.cn.
<topology> <molecules> <molecule> <name>T5H1</name> <mdname>T5H1</mdname> <segments> <segment> <name>T5H1</name> <qmcoords>QC_FILES/T5H1.xyz</qmcoords> <orbitals>QC_FILES/T5H1.orb</orbitals> <basisset>INDO</basisset> <torbital_h>number_of_electrons,150</torbital_h> <U_cC_nN_h>0.0000</U_cC_nN_h> <U_nC_nN_h>0.0000</U_nC_nN_h> <U_cN_cC_h>0.0000</U_cN_cC_h> <torbital_e>number_of_electrons+1,151</torbital_e> <U_cC_nN_e>0.0000</U_cC_nN_e> <U_nC_nN_e>0.0000</U_nC_nN_e> <U_cN_cC_e>0.0000</U_cN_cC_e> <multipoles_n>MP_FILES/T5H1_n.mps</multipoles_n> <multipoles_h>MP_FILES/T5H1_h.mps</multipoles_h> <map2md>0</map2md> <fragments> <fragment> <name>MOL_1</name> <mdatoms> 1:MOL:H1 1:MOL:H2 1:MOL:H3 1:MOL:H4 1:MOL:H5 1:MOL:H6 1:MOL:H7 1:MOL:H8 1:MOL:H9 1:MOL:H10 1:MOL:H11 1:MOL:H12 1:MOL:H13 1:MOL:H14 1:MOL:H15 1:MOL:H16 1:MOL:H17 1:MOL:H18 1:MOL:H19 1:MOL:H20 1:MOL:H21 1:MOL:H22 1:MOL:H23 1:MOL:H24 1:MOL:C25 1:MOL:C26 1:MOL:C27 1:MOL:S28 1:MOL:C29 1:MOL:C30 1:MOL:C31 1:MOL:C32 1:MOL:C33 1:MOL:C34 1:MOL:C35 1:MOL:C36 1:MOL:C37 1:MOL:C38 1:MOL:C39 1:MOL:C40 1:MOL:C41 1:MOL:C42 1:MOL:C43 1:MOL:C44 1:MOL:C45 1:MOL:N46 1:MOL:N47 1:MOL:C48 1:MOL:C49 1:MOL:C50 1:MOL:C51 1:MOL:C52 1:MOL:C53 1:MOL:C54 1:MOL:C55 1:MOL:C56 1:MOL:C57 1:MOL:C58 1:MOL:C59 1:MOL:C60 1:MOL:C61 1:MOL:C62 1:MOL:C63 1:MOL:C64 1:MOL:C65 1:MOL:C66 1:MOL:C67 1:MOL:C68 1:MOL:C69 1:MOL:C70 1:MOL:C71 1:MOL:O72 1:MOL:C73 1:MOL:O74 1:MOL:C75 1:MOL:O76 1:MOL:C77 1:MOL:O78 1:MOL:C79 1:MOL:H80 1:MOL:H81 1:MOL:H82 1:MOL:H83 1:MOL:H84 1:MOL:H85 1:MOL:H86 1:MOL:H87 1:MOL:H88 1:MOL:H89 1:MOL:H90 1:MOL:H91 1:MOL:H92 1:MOL:H93 </mdatoms> <qmatoms> 1:H 2:H 3:H 4:H 5:H 6:H 7:H 8:H 9:H 10:H 11:H 12:H 13:H 14:H 15:H 16:H 17:H 18:H 19:H 20:H 21:H 22:H 23:H 24:H 25:C 26:C 27:C 28:S 29:C 30:C 31:C 32:C 33:C 34:C 35:C 36:C 37:C 38:C 39:C 40:C 41:C 42:C 43:C 44:C 45:C 46:N 47:N 48:C 49:C 50:C 51:C 52:C 53:C 54:C 55:C 56:C 57:C 58:C 59:C 60:C 61:C 62:C 63:C 64:C 65:C 66:C 67:C 68:C 69:C 70:C 71:C 72:O 73:C 74:O 75:C 76:O 77:C 78:O 79:C 80:H 81:H 82:H 83:H 84:H 85:H 86:H 87:H 88:H 89:H 90:H 91:H 92:H 93:H </qmatoms> <mpoles> 1:H 2:H 3:H 4:H 5:H 6:H 7:H 8:H 9:H 10:H 11:H 12:H 13:H 14:H 15:H 16:H 17:H 18:H 19:H 20:H 21:H 22:H 23:H 24:H 25:C 26:C 27:C 28:S 29:C 30:C 31:C 32:C 33:C 34:C 35:C 36:C 37:C 38:C 39:C 40:C 41:C 42:C 43:C 44:C 45:C 46:N 47:N 48:C 49:C 50:C 51:C 52:C 53:C 54:C 55:C 56:C 57:C 58:C 59:C 60:C 61:C 62:C 63:C 64:C 65:C 66:C 67:C 68:C 69:C 70:C 71:C 72:O 73:C 74:O 75:C 76:O 77:C 78:O 79:C 80:H 81:H 82:H 83:H 84:H 85:H 86:H 87:H 88:H 89:H 90:H 91:H 92:H 93:H </mpoles> <weights/> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 12 16 12 16 12 16 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 <weights/> <localframe> 28 46 47 </localframe> </fragment> </fragments> </segment> </segments> </molecule> </molecules> </topology>
