On Tue, Jul 9, 2019 at 8:24 PM Souvik Chakraborty <[email protected]> wrote:
>
> Dear Christoph,
>
> It is showing 'version 1.5 gitid: 9e5cd1a (dirty)'.
9e5cd1a is from April 29 2019, so relatively new, and it works fine for me.
However, the "(dirty)" means there were modification to code, so that
could be the issue.
Secondly, can you try to run "csg_property --help" and post the output.
Lastly as I suggested before, try to make the following change to your
fmatch.xml file:
--- fmatch.xml.orig 2019-07-10 07:16:02.360993637 -0600
+++ fmatch.xml 2019-07-10 07:16:43.251644478 -0600
@@ -71,6 +71,7 @@
<!-- settings for gromacs .xvg table -->
<inverse>
+ <program>gromacs</program>
<gromacs>
<table_bins>0.001</table_bins>
<pot_max>1000000</pot_max>
Christoph
>
> Regards,
>
> Souvik
>
>
> On Wednesday, 3 July 2019 15:17:13 UTC+8, Souvik Chakraborty wrote:
>>
>> Dear users,
>>
>> I have found the errors (snaps are attached herewith) while performing
>> 'csg_call' to generate table_*.xvg files. I can see input_*.pot files have
>> been generated fine.
>>
>>
>> The errors appeared during this command:
>>
>> csg_call --ia-type non-bonded --ia-name A-A --options fmatch.xml
>> convert_potential gromacs --clean input_A-A.pot table_A_A.xvg
>>
>>
>> Looking for any help.
>>
>> Thanks in advance!
>>
>> Regards,
>>
>> Souvik
>>
>>
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Christoph Junghans
Web: http://www.compphys.de
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