Dear Ambers,
Thanks you for usual supports,
I'd like to beg your help again.
I'm now trying to calculate solute temperature with velocity file by
employing cpptraj in Amber 17.
However, each temperature value was 0.000.
---------------------------------------------------------------------
#Frame t1
1 0.0000
2 0.0000
3 0.0000
.
.
.
---------------------------------------------------------------------
Then I'm most glad if you point the failure of my input shown below.
---------------------------------------------------------------------
trajin md.mdvlc usevelascoords (<=== mdvlc file is formatted in
NetCDF.)
rms first .CA out check.csv (<=== This is given to check whether
mdvlc is read)
temperature t1 .1-1361 ntc 2 out temp.csv (<=== NTC is set to 2 in MD
simulation)
---------------------------------------------------------------------
I found the 'rms' works well.
There is a problem on 'temperature' command line, I'm guessing...
Best regards,
Kurisaki
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Received on Sat Sep 01 2018 - 04:00:02 PDT
