Re: [AMBER] MMGBSA bad atom type error not fixed by source code edits

From: David A Case <>
Date: Sat, 3 Jul 2021 08:04:07 -0400

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".


AMBER mailing list
Received on Sat Jul 03 2021 - 05:30:02 PDT
Custom Search