Hi there, Since ILDN dihedrals has some parameters with up to periodicity 6, I was wondering if it's possible to convert it in RB with 6 coefficients. If so, what would be the formula? For example, for converting the usual Amber99SB to RB I have:
if phase in [0, 180]: if kPhi > 0: V[period] = 2 * kPhi * cal if period == 1: C[0] += 0.5 * V[period] if phase == 0: C[1] -= 0.5 * V[period] else: C[1] += 0.5 * V[period] elif period == 2: if phase == 180: C[0] += V[period] C[2] -= V[period] else: C[2] += V[period] elif period == 3: C[0] += 0.5 * V[period] if phase == 0: C[1] += 1.5 * V[period] C[3] -= 2 * V[period] else: C[1] -= 1.5 * V[period] C[3] += 2 * V[period] elif period == 4: if phase == 180: C[2] += 4 * V[period] C[4] -= 4 * V[period] else: C[0] += V[period] C[2] -= 4 * V[period] C[4] += 4 * V[period] So, as you can see, I can handle up to 4 periods (C[5] is always 0, but not with ILDN and I need to add C[6] rules as well). Any ideas? Many thanks in advance, Alan -- Alan Wilter SOUSA da SILVA, DSc Bioinformatician, UniProt - PANDA, EMBL-EBI CB10 1SD, Hinxton, Cambridge, UK +44 1223 49 4588
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