Anna Marabotti wrote:
<snip>
[ moleculetype ]
; Name nrexcl
SDS 3
; Include topology for SDS
#include "SDS.itp"
Isn't this moleculetype already specified within SDS.itp? Perhaps posting the
contents of SDS.itp will help solve this issue; the rest of the topology seems
fine, except this section.
[ system ]
; Name
Protein in water with SDS
[ molecules ]
; Compound #mols
Protein 1
SOL 36173
SDS 2000
The [ molecules ] section must be in the same order as your coordinate file.
-Justin
I hope
______________________________________________
Anna Marabotti, Ph.D.
Laboratory of Bioinformatics and Computational Biology
Institute of Food Science, CNR
Via Roma 64
83100 Avellino (Italy)
Phone: +39 0825 299651
Fax: +39 0825 781585
Skype: annam1972
E-mail: amarabo...@isa.cnr.it
Web page: http://bioinformatica.isa.cnr.it/anna/anna.htm
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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