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#37518 - 05/31/19 08:22 PM difference between read card and read form
jamesmao Offline
Forum Member

Registered: 12/21/18
Posts: 3
Hi, can anyone explain to me what is the difference?

I tried to read coor from a restart file, and
this works:
Code:
read coor dynr curr form name xxx.rst


but this fails:
Code:
read coor dynr curr card name xxx.rst


Thanks.

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#37522 - 06/03/19 01:52 PM Re: difference between read card and read form [Re: jamesmao]
rmv Online   content

Forum Member

Registered: 09/17/03
Posts: 8350
Loc: 39 03 48 N, 77 06 54 W
While CARD and FORMatted are equivalent keywords in an OPEN statement, for a READ COOR statement, CARD conflicts with DYNR, as each represents a different file layout for a formatted file.

In fact, the command works fine as simply

read coor dynr curr name xxx.rst

and using the FORM keyword should give the message

**** Warning **** The following extraneous characters
were found while command processing in CHARMM
FORM
_________________________
Rick Venable
computational chemist


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#37523 - 06/03/19 02:25 PM Re: difference between read card and read form [Re: jamesmao]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4727
Loc: ~ 59N, 15E
Having written the code for option DYNR (but not looked at in ages), I guess that the CARD option is parsed before DYNR. In io.doc DYNR is indeed specified as an alternative to CARD or FILE (and a number of other options>), and thus should not be used together with one of these.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#37524 - 06/04/19 04:53 PM Re: difference between read card and read form [Re: jamesmao]
jamesmao Offline
Forum Member

Registered: 12/21/18
Posts: 3
Thank you all very much.

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