Dear Amber20,
I used Amber20 phipsi to calculate the avg and std for dataset DPDP with range360 on Ubuntu20.
The avgs are negative. With "range360" are they supposed to be positive?
Here is the process:
parm mydata_sol_cmap.top
trajin mydata_sol_cmap_1C.md.crd
strip :WAT
strip :Na+
strip :Cl-
multidihedral DPDP phi psi range360 out mydata_multi.dat
run
phipsi DPDP[phi] DPDP[psi] out mydata_phipsi.dat resrange 2-2
Outputs:
#mydata_multi.dat
#Frame psi:1 phi:2 psi:2 ...
1 148.3643 246.5573 4.0019 ...
...
20000 165.2981 276.8591 358.8114 ...
#mydata_phipsi.dat
#Phi Psi SD(Phi) SD(Psi) Legend
-105.2002 -21.5605 43.5147 67.0081 "phi:2-psi:2"
Thank you.
Best,
Qingfen
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Received on Wed Dec 01 2021 - 02:30:02 PST
