David van der Spoel wrote:
vijay kumar wrote:
what is way to solve this prob Chain identifier '5'
was used in two non-sequential blocks (residue 4, atom
4)
oh and since this is not a biomolecule, don use pdb2gmx. search the list.
your pdb file is a complete mess. it has fixed format. search internet.
don't use tabs only spaces
the pdb file is for Si atoms no. of atoms 32 at differeent places
ATOM 1 Si .66599000 .66599000 .66599000
ATOM 2 Si 7.30599000 .66599000 .66599000
ATOM 3 Si 5.97401000 2.65401000 .66599000
ATOM 4 Si .66599000 7.30599000 .66599000
ATOM 5 Si .66599000 5.97401000 2.65401000
ATOM 6 Si .66599000 .66599000 7.30599000
ATOM 7 Si 2.65401000 .66599000 5.97401000
ATOM 8 Si 3.98599000 3.98599000 3.98599000
ATOM 9 Si 2.65401000 2.65401000 2.65401000
ATOM 10 Si 3.98599000 2.65401000 5.97401000
ATOM 11 Si 2.65401000 3.98599000 .66599000
ATOM 12 Si 5.97401000 3.98599000 2.65401000
ATOM 13 Si .66599000 2.65401000 3.98599000
ATOM 14 Si 2.65401000 5.97401000 3.98599000
ATOM 15 Si 3.98599000 .66599000 2.65401000
ATOM 16 Si 7.30599000 7.30599000 .66599000
ATOM 17 Si 7.30599000 5.97401000 2.65401000
ATOM 18 Si 3.98599000 5.97401000 .66599000
ATOM 19 Si 7.30599000 .66599000 7.30599000
ATOM 20 Si 5.97401000 .66599000 3.98599000
ATOM 21 Si 5.97401000 2.65401000 7.30599000
ATOM 22 Si 7.30599000 2.65401000 3.98599000
ATOM 23 Si .66599000 7.30599000 7.30599000
ATOM 24 Si 2.65401000 7.30599000 5.97401000
ATOM 25 Si .66599000 3.98599000 5.97401000
ATOM 26 Si 3.98599000 7.30599000 2.65401000
ATOM 27 Si 2.65401000 3.98599000 7.30599000
ATOM 28 Si 7.30599000 7.30599000 7.30599000
ATOM 29 Si 5.97401000 5.97401000 5.97401000
ATOM 30 Si 5.97401000 7.30599000 3.98599000
ATOM 31 Si 3.98599000 5.97401000 7.30599000
ATOM 32 Si 7.30599000 3.98599000 5.97401000
i need simulation for this at a temp of 300 k
how to solve the above warning
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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