Hello, I've searched the archives in search of an answer for my problem and was able to solve only part of the problem. I am working with a DNA/Protein system with AMBER99 forcefield. The first problem is "...Generated 2628 of the 2628 non-bonded parameter combinations Generating 1-4 interactions: fudge = 0.5 Generated 2628 of the 2628 1-4 parameter combinations ERROR 0 [file "1VKX_C.itp", line 420]: No default Bond types ERROR 0 [file "1VKX_C.itp", line 1803]: No default Angle types ERROR 0 [file "1VKX_C.itp", line 1805]: No default Angle types ERROR 0 [file "1VKX_D.itp", line 418]: No default Bond types ERROR 0 [file "1VKX_D.itp", line 1782]: No default Angle types ERROR 0 [file "1VKX_D.itp", line 1784]: No default Angle types Excluding 3 bonded neighbours for Protein_A 1 Excluding 3 bonded neighbours for Protein_B 1 Excluding 3 bonded neighbours for Protein_C 1 Excluding 3 bonded neighbours for Protein_D 1 Excluding 2 bonded neighbours for SOL 23807 NOTE: System has non-zero total charge: -1.214508e+02
processing coordinates... double-checking input for internal consistency... renumbering atomtypes... converting bonded parameters... # BONDS: 9500 # ANGLES: 16856 # PDIHS: 1881 # RBDIHS: 19280 # LJ14: 23897 # SETTLE: 23807 ------------------------------------------------------- Program grompp, VERSION 3.3.3 Source code file: grompp.c, line: 1205 Fatal error: There were 6 errors in input file(s) -------------------------------------------------------..." And the second error is the total system carge which is a non integral charge. I've looked for the " ERROR 0 [file "1VKX_C.itp", line 420]: No default Bond types" solution but no one seams to have had the same problem as I. I believe the charge problem can be found in the users list, so the actual doubt lies in the first problem. Thank you in advance FabrÃcio Bracht
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