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Add change mass/charge command. #1048

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Merged
merged 10 commits into from
Aug 23, 2023
Merged

Add change mass/charge command. #1048

merged 10 commits into from
Aug 23, 2023

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drroe
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@drroe drroe commented Aug 23, 2023

Version 6.20.4.

Add ability to change mass/charge to the change command:

change {mass|charge} [of <mask>] {to <value>|fromset <data set>}

So to e.g. change the masses of atoms to the results of an atomicfluct calculation:

parm ../AFV.parm7
trajin ../AFV.nc
align first !@H=
atomicfluct MyFluct #out AFV.myfluct.dat
run
change mass fromset MyFluct

Adds tests and update manual.

@drroe drroe added the New keywords New keywords for existing commands. label Aug 23, 2023
@drroe drroe self-assigned this Aug 23, 2023
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@drroe drroe merged commit 21def2c into Amber-MD:master Aug 23, 2023
@drroe drroe deleted the change.mass branch August 23, 2023 16:45
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