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Writing output from correl with dumb
#38349 09/14/21 12:08 AM
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I am working on extracting two adjacent dihedral angles from a simulation of previtamin D3. I want to write the correl function data into a non-binary format that can be accessed later by matlab for generating plots. I have been using write phi1 unit 22 dumb time, which gives the file format that I want, but assigns the file name fort.22 which I don't want. Can I write out the same format as dumb while specifying a file name?

Re: Writing output from correl with dumb
ASmittie #38350 09/14/21 01:58 AM
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Precede the WRITE with an OPEN--

open unit 22 write card name phi1.txt


Rick Venable
computational chemist

Re: Writing output from correl with dumb
ASmittie #38351 09/15/21 07:22 PM
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Thanks for the response Rick!
That clued me in to the fact that I was only writing the correl function to the card but was not also telling CHARMM to write that card to a new file. It works perfect when I use the following:

! RESIDUE 1
enter ph1a dihed sele segid HETA .and. resid 1 .and. ( type C23 .or. type C19 .or. type C17 .or. type C15 ) end
enter ph1b dihed sele segid HETA .and. resid 1 .and. ( type C17 .or. type C15 .or. type C9 .or. type C12 ) end
traj firstu 61 skip 5000 nunit 1

open unit 22 write card name res_1_phi_1.dat
write ph1a unit 22 dumb time
* RESIDUE 1 phi1 dihedral angles
*

Last edited by ASmittie; 09/15/21 08:10 PM.
Re: Writing output from correl with dumb
ASmittie #38353 09/16/21 01:28 AM
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You can also write both time series to a single file via

edit ph1a veccod 2
open unit 22 write card name res_1_phi_1.dat
write ph1a unit 22 dumb time
* RESIDUE 1 phi1 dihedral angles
*


The key is that time series combined in this way must be declared via sequential ENTER statements, as you've done above.


Rick Venable
computational chemist


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