Hi there,
I am using csg_dump to read the atoms from a pdb file (as my topology base)
however the program thinks that the mass of each bead (atom) is 1 even
though I specify the weights in the --cg file.
My beads are defined like so:
<topology>
<cg_beads>
<cg_bead>
<name>PEO1</name>
<type>PEO</type>
<mapping>PEO</mapping>
<beads>
1::O1 1::C1 1::H1 1::H2 1::C2 1::H3 1::H4
</beads>
</cg_bead>
<cg_bead>
<name>PEO2</name>
<type>PEO</type>
<mapping>PEO</mapping>
<beads>
2::O1 2::C1 2::H1 2::H2 2::C2 2::H3 2::H4
</beads>
</cg_bead>
<cg_bead>
<name>PEO3</name>
<type>PEO</type>
<mapping>PEO</mapping>
<beads>
3::O1 3::C1 3::H1 3::H2 3::C2 3::H3 3::H4
</beads>
</cg_bead>
etc.....................
Then once Ive finished defining connectivity I state the maps for the two
CG bead types present in the system:
<maps>
<map>
<name>PEO</name>
<weights> 16 12 1 1 12 1 1 </weights>
</map>
<map>
<name>PBO</name>
<weights> 16 12 1 1 12 1 1 12 1 1 12 1 1 </weights>
</map>
</maps>
Any ideas what is going wrong here?
Thanks in advance,
Dan.
--
You received this message because you are subscribed to the Google Groups
"votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email
to [email protected].
To post to this group, send email to [email protected].
Visit this group at http://groups.google.com/group/votca.
For more options, visit https://groups.google.com/d/optout.
