Dear VOTCA USER,
I am following an example of SPC/E water. In the tutorial, it says
"Copy the setting file fmatch.xml to dist.xml and remove all fmatch options
from dist.xml. After this, calculate the center of mass RDF using csg_stat".
In the fmatch.xml, there are two fmatch options as follow. As you see, from
line 3 to 6 from the top, and from 3 to 8 from the bottom.
Do I need to remove all of these? I just removed the upper part (line 3 to
6 from the top), but it worked. I am a little bit confused about this.
<cg>
<!--fmatch section -->
<fmatch>
<constrainedLS>false</constrainedLS>
<frames_per_block>5</frames_per_block>
</fmatch>
<!-- example for a non-bonded interaction entry -->
<non-bonded>
<!-- name of the interaction -->
<name>CG-CG</name>
<type1>*</type1>
<type2>*</type2>
<!-- dimension + grid spacing of tables for calculations -->
<min>0.24</min>
<max>1.00</max>
<step>0.01</step>
<!-- fmatch specific stuff -->
<fmatch>
<min>0.24</min>
<max>1.00</max>
<step>0.02</step>
<out_step>0.002</out_step>
</fmatch>
</non-bonded>
</cg>
Thank you very much for the clarification.
Best regards,
Changwoon Jang,
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