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From: Yasser Almeida-Hernandez (yasser.almeida-hernandez_at_uni-due.de)
Date: Wed Aug 12 2020 - 09:34:59 CDT

Hi all,

I am optimizing some dihedrals with penalties of my molecule. Is there
any starting "rule of thumb" or something like that to modify the
multiplicities for the refinement?

These are the dihedrals I want to refine:

CG321 CG2O5 CG321 OG301 0.7500 1 0.00 ! from CG321 CG2O5
CG321 CG321, penalty= 45
CG321 CG2O5 CG321 OG301 0.1800 2 180.00 ! from CG321 CG2O5
CG321 CG321, penalty= 45
CG321 CG2O5 CG321 OG301 0.0650 3 0.00 ! from CG321 CG2O5
CG321 CG321, penalty= 45
CG321 CG2O5 CG321 OG301 0.0300 6 0.00 ! from CG321 CG2O5
CG321 CG321, penalty= 45
CG321 CG2O5 CG321 OG303 0.7500 1 0.00 ! from CG321 CG2O5
CG321 CG321, penalty= 45
CG321 CG2O5 CG321 OG303 0.1800 2 180.00 ! from CG321 CG2O5
CG321 CG321, penalty= 45
CG321 CG2O5 CG321 OG303 0.0650 3 0.00 ! from CG321 CG2O5
CG321 CG321, penalty= 45
CG321 CG2O5 CG321 OG303 0.0300 6 0.00 ! from CG321 CG2O5
CG321 CG321, penalty= 45
OG2D3 CG2O5 CG321 OG301 0.0000 2 0.00 ! from OG2D3 CG2O5
CG311 OG311, penalty= 19
OG2D3 CG2O5 CG321 OG303 0.0000 2 0.00 ! from OG2D3 CG2O5
CG311 OG311, penalty= 19
NG2R51 CG321 CG321 OG301 0.2000 3 0.00 ! from NG2S1 CG311
CG321 OG311, penalty= 30
CG2O5 CG321 OG301 CG321 0.2000 3 0.00 ! from CG2O3 CG311
OG301 CG331, penalty= 16.9
CG2O5 CG321 OG303 PG0 0.6000 1 180.00 ! from CG321 CG321
OG303 PG1, penalty= 73
CG2O5 CG321 OG303 PG0 0.6500 2 0.00 ! from CG321 CG321
OG303 PG1, penalty= 73
CG2O5 CG321 OG303 PG0 0.0500 3 0.00 ! from CG321 CG321
OG303 PG1, penalty= 73

Since they are several, I don't know where to start.

Thank you in advance.

Best,
Yasser 

-- 
Dr. Yasser Almeida-Hernandez
Postdoctoral Researcher
Computational Biochemistry
T03 R01 D45
Faculty of Biology
University of Duisburg-Essen
Universitätsstr. 2, 45117 Essen
Email: yasser.almeida-hernandez_at_uni-due.de
Phone: +49 201 183 2457