Dear users,
i am using Votca and i wish to create CG structure based on my atomistic
protein chain - one bead per residue, all the same type. Residues from 1 to
30 in xml A1 - A30 of type A. In atomistic topology my molecule type is
Protein_chain_X
I run:
csg_map --top em.tpr --trj Proc_ready.gro --cg mapping_1bead.xml --out
cg_out.gro
in xml with * <type>Protein_chain_X<type>*
<cg_molecule>
<name>PRO</name>
<ident>Protein_chain_X</ident>
* <type>Protein_chain_X<type>*
<topology>
<cg_beads>
<cg_bead>
<name>A1</name>
<type>A</type>
<symmetry>1</symmetry>
<mapping>A</mapping>
<beads> 1:MET:N 1:MET:H1 1:MET:H2 1:MET:H3 1:MET:CA 1:MET:HA
1:MET:CB 1:MET:HB1 1:MET:HB2 1:MET:CG 1:MET:HG1 b1:MET:HG2 1:MET:SD
1:MET:CE 1:MET:HE1 1:MET:HE2 1:MET:HE3 1:MET:C 1:MET:O </beads>
</cg_bead>
.....
etc.
mapping_1bead.xml: Parse error at line 692
mismatched tag
line 692
Where line 692 is the last line of the script: </cg_molecule>
Without * <type>Protein_chain_X<type>
*Error: invaid type: wrong type in
cg_molecule.topology.cg_beads.cg_bead.symmetry
Would you please advise?
Steven
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