Why “binff” and “binff3” are not executed by AmberFFC for the GAFF conversion ?
ANSWER When “binff” and “binff3” are executed, two errors might be obtained: Creating new file gaff.bin ERROR: TOO MANY PARAMETERS FOR CURRENT DIMENSIONS. ONE OR MORE OF THE FOLLOWING DIMENSIONS MUST BE INCREASED REQUIRED LIMIT CURRENT LIMIT 471 1500 1845 1500 0 5000 35 1500 49 8000 -1- This problem (only related to “binff”) is only encountered with the first GAFF version [i. e. with the “gaff.dat” file and not with the newer versions (“gaff.dat.1.1”, “gaff.dat.1.2” or … “gaff.dat.X.Y” files)]. It seems that the number of FF paramters is limited in the Accelrys .frc file… Thus, one should either decrease this number in the “gaff.frc” file (by removing by hand the ones that are not needed, for instance) or use the gaff.dat.1.1 or gaff.dat.1.2 versions to generate the gaff.frc Accelrys file (Do not forget to rename the “gaff.dat.X.Y” file into “gaff.dat” before executing AmberFFC). -2- When “binff3” is executed, numerous errors dealing with “duplicate version number” are displayed (S
