Re: AMBER: Improper dihedral

From: Herbert Georg <>
Date: Mon, 12 Jan 2004 16:57:39 -0200

Sorry, it's that I have it and I used it but forgot to present it in the
previous message. But here it is, my file (Obs.: dmacaz.dat is
my frcmod file):

loadamberparams dmacaz.dat
y = loadpdb dmacaz.pdb
set y.DMA.C1 type q1
set y.DMA.C2 type q2
set y.DMA.C3 type q2
set y.DMA.C4 type q1
set y.DMA.C5 type q2
set y.DMA.C6 type q2
set y.DMA.N7 type nh
set y.DMA.C8 type c3
set y.DMA.C9 type c3
set y.DMA.C10 type cd
set y.DMA.C11 type cd
set y.DMA.C12 type c
set y.DMA.O13 type o
set y.DMA.H14 type h4
set y.DMA.H15 type h1
set y.DMA.H16 type h1
set y.DMA.H17 type h1
set y.DMA.H18 type h1
set y.DMA.H19 type h1
set y.DMA.H20 type h1
set y.DMA.H21 type ha
set y.DMA.H22 type ha
set y.DMA.H23 type ha
set y.DMA.H24 type ha
set y.DMA.H25 type ha
set y.DMA.H26 type ha
set y.DMA.C1 charge 0.240960
set y.DMA.C2 charge -0.152528
set y.DMA.C3 charge -0.310375
set y.DMA.C4 charge 0.395705
set y.DMA.C5 charge -0.280884
set y.DMA.C6 charge -0.166993
set y.DMA.N7 charge -0.251787
set y.DMA.C8 charge 0.090563
set y.DMA.C9 charge 0.051877
set y.DMA.C10 charge -0.360962
set y.DMA.C11 charge -0.104024
set y.DMA.C12 charge 0.412944
set y.DMA.O13 charge -0.516725
set y.DMA.H14 charge -0.003154
set y.DMA.H15 charge 0.048241
set y.DMA.H16 charge 0.005050
set y.DMA.H17 charge 0.005131
set y.DMA.H18 charge 0.061423
set y.DMA.H19 charge 0.011957
set y.DMA.H20 charge 0.011898
set y.DMA.H21 charge 0.145671
set y.DMA.H22 charge 0.134355
set y.DMA.H23 charge 0.133537
set y.DMA.H24 charge 0.139853
set y.DMA.H25 charge 0.143032
set y.DMA.H26 charge 0.115237

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Received on Wed Jan 14 2004 - 15:53:15 PST
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