Hi Dr. Case,
Thanks, I was doing what no one should—copying and pasting the code without learning what the syntax meant. I don’t know Fortran (yet).
I’ll try removing the (1:1) so it checks against the two characters.
Best,
Matthew
> On Jul 3, 2021, at 8:04 AM, David A Case <david.case.rutgers.edu> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> On Sat, Jul 03, 2021, Matthew Guberman-Pfeffer wrote:
>>
>> I edited amber20_src/AmberTools/src/sander/mdread2.F90 to contain the
>> following blocks for Fe, as recommended in a previous post. I still get the
>> “Bad Atom Type” message after recompiling. What can I do to fix this issue?
>>
>> else if (atype(1:1) == 'FE' .or. atype(1:1) == 'Fe' .or. atype(1:1) == 'Fe') then
>
> This if branch will never be taken. "atype(1:1)" gives the first character
> of the atype string. It can never match a two-character constant like "FE"
> or "Fe".
>
> ....dac
>
>
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Received on Sat Jul 03 2021 - 05:30:03 PDT
