[gmx-users] Fwd: Enquire about double strand DNA in gmx 4.5.3 charmm27 ff.Thank you.
David van der Spoel
spoel at xray.bmc.uu.se
Sat Feb 26 10:30:10 CET 2011
On 2011-02-26 10.27, David van der Spoel wrote:
> I found your comments in gmx-user communications. I’m using gmx 453,
> with DNA system. Pdb2gmx is ok, but gmx treated each string as protein.
> I used command
> pdb2gmx -f new.pdb -o wt.gro -p wt.top -water tip4p
> then choose charmm27 ff,
> everything looks good. However I found during my md runs, DNA separated.
> System goes to weird. Do I need to remove TER between the paired stands?
Could be periodic boundary conditions.
Otherwise your question is not clear. "weird" is ill-defined.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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