On 2/26/13 12:01 PM, francesco oteri wrote:
I am using 4.5.5...Is it OK?
If it's giving a note about that, then clearly not. Try 4.6. But as I said,
there's nothing actually wrong.
-Justin
2013/2/26 Justin Lemkul <[email protected]>
On 2/26/13 11:47 AM, francesco oteri wrote:
Thank you Justin,
I added
rlistlong = 1.4
but still grompp complains:
NOTE 1 [file 02md.mdp]:
For energy conservation with switch/shift potentials, rlist should be
0.1
to 0.3 nm larger than rvdw.
Why doesn't grompp looks for rlistlong value?
There was a problem with an older version of Gromacs (I can't remember
which) where grompp ignored rlistlong. It has no implication for mdrun and
is solved by using the newest version.
-Justin
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http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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