AMBER Archive (2006)

Subject: Re: AMBER: bugfix for impropers in parmchk

From: Kateryna Miroshnychenko (kateryna_mirosh_at_ire.kharkov.ua)
Date: Mon Feb 06 2006 - 09:09:06 CST

Dear Prof. Case and Dr. Wang

Thank you very much for response.
It looks like parmchk is working fine now :))
But in file parm99.dat in antechamber-1.24 line 66 still contains one
space charachter, which prevents parmchk to work correctly with this
file. This line separates the input for atom symbols and masses from
the input for bond length parameters. After the removing of the space
character in this line (i.e. after the change of line 66 on the blank
one), parmchk begins to work correctly.

Best regards,
Katya

********************************************
 Kateryna Miroshnychenko
post-graduate student
Department of Biological Physics,
Institute of Radiophysics and Electronics,
National Academy of Sciences of Ukraine,
12, Proskura st., Kharkiv, 61085, Ukraine
E-mail:kateryna_mirosh_at_ire.kharkov.ua
********************************************

> Please check the latest revision (version 1.24) of antechamber, from
>
> http://amber.scripps.edu/antechamber/antechamber.html
>
> Junmei has updated the parmchk program in a way he things will solve these
> sorts of problems. We would appreciate any feedback.
>
> Thanks for your patience.
>
> ...dac

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