Dear all, I would like to compute the number of CCCC gauche <--> trans transitions (per ns) for for several alkanes. I know that I can use g_angle with -ot flag. But in the manual it is stated that this command works only for dihedrals with multiplicity 3.
In CHARMM36 force field, for example, the CCCC dihedrals parameters have the following form: CTL2 CTL2 CTL2 CTL3 9 0.00 0.677808 2 ; New CTL2 CTL2 CTL2 CTL3 9 180.00 0.196648 3 ; New CTL2 CTL2 CTL2 CTL3 9 0.00 0.43932 4 ; New CTL2 CTL2 CTL2 CTL3 9 0.00 0.740568 5 ; New CTL2 CTL2 CTL2 CTL2 9 0.00 0.422584 2 ; New CTL2 CTL2 CTL2 CTL2 9 180.00 0.594128 3 ; New CTL2 CTL2 CTL2 CTL2 9 0.00 0.309616 4 ; New CTL2 CTL2 CTL2 CTL2 9 0.00 0.405848 5 ; New So it is possible to use the g_angle functionality with this force field ? Probably I can comment the lines where the angle multiplicity is not equal tp 3 and regenerate a tpr file and use it with g_angle, right ? Stephane -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
