qmmm an error occurred: property not found: cutoff

谢信锐

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Apr 13, 2020, 11:09:07 PM4/13/20

to jung...@votca.org, vo...@googlegroups.com

Hi,

I am running the commends of /GROMACS/Methane in xtp-tutorials,

a) when I run xtp_run -e mapchecker -o OPTIONFILES/mapchecker.xml -f state.hdf5, an error occurs as follows:

OPTIONFILES/mapchecker.xml: Parse error at line 10
mismatched tag: iostream error

# output MD and QM mappings into extract.trajectory_md.pdb and extract.trajectory_qm.pdb files

b)Then I continue, and run the commend of xtp_parallel -e qmmm -o OPTIONFILES/qmmm_mm.xml -f state.hdf5 -j "write", another errors occurs as follows:

Initializing calculator
... qmmm an error occurred:
property not found: cutoff

#site energies
#we just prepared an optionfile for the mm calculation as changing qmmm.xml for mm is too difficult with bash

I attached two .xml files from the turorial!

Thank you!

Sincerely!

mapchecker.xml

qmmm_mm.xml

Jens Wehner

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Apr 19, 2020, 11:03:00 AM4/19/20

to votca

Sorry for the late reply. I will have a look.

谢信锐

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Apr 20, 2020, 11:09:48 PM4/20/20

to vo...@googlegroups.com

Than you very much!

 Kind regard!

 Xie Xinrui
Department of Chemistry
Zhejiang University

-----Original Messages-----
From:"Jens Wehner" <jensw...@gmail.com>
Sent Time:2020-04-19 23:02:59 (Sunday)
To: votca <vo...@googlegroups.com>
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Subject: [votca] Re: qmmm an error occurred: property not found: cutoff

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Jens Wehner

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Apr 28, 2020, 9:12:57 AM4/28/20

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To update, we are working on it. The tutorial still has a couple of problems, but the current xtp-tutorial should work.

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谢信锐

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Apr 28, 2020, 9:52:47 AM4/28/20

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OK, I see.

Thank you a lot!

Best wishes!

-----原始邮件-----
发件人:"Jens Wehner" <jensw...@gmail.com>
发送时间:2020-04-28 21:12:57 (星期二)
收件人: votca <vo...@googlegroups.com>
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主题: Re: [votca] Re: qmmm an error occurred: property not found: cutoff

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