Hi Timothy,
Thank you for your email. I also found that abfqmmm cannot be used together with plumed. For a single Na⁺ ion, the following input fails unless abfqmmm=0. plumed_amber.dat can simply be an empty file. With abfqmmm=1, however, the program stops with the error:
sander: //ambertools25_src/AmberTools/src/sander/Plumed.h:2605: plumed_gcreate: Assertion `plumed_gmain.p==NULL' failed.
Best regards,
Zihao
####
&cntrl
imin=0,
irest=0, ntx=1,
ntb=1,
cut=8.0,
nstlim=100,
dt=0.002,
ifqnt=1,
plumed=1,
plumedfile="plumed_amber.dat",
/
&qmmm
qm_theory='DFTB3',
qmcut=8.0,
qmmm_int=1,
qm_ewald=1,
abfqmmm=1,
coremask='',
qmmask=':Na+',
buffermask='',
corecharge=,
qmcharge=1,
buffercharge=0,
/
From: Timothy Giese <giese025.rutgers.edu>
Date: Monday, August 18, 2025 at 8:39 AM
To: YASHIKA . via AMBER <amber.ambermd.org>, Zihao Bai <zbai29.wisc.edu>
Cc: J.R. Schmidt <schmidt.chem.wisc.edu>
Subject: Re: Bug Report: ABFQMMM with DFTBPLUS
Thank you for the report. This is likely the first time anyone has tried to use sander/dftb+ with abfqmmm. I took a brief look. Right now dftb+ is being initialized during the first call; however, it appears that abfqmmm is an adaptive scheme that requires dftb+ to be deallocated and reinitialized at every step. I will put this on my list of things to do. Hopefully I will get an opportunity to work on this soon, but I don't know when.
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Received on Mon Aug 18 2025 - 10:00:02 PDT
