[gmx-users] Implementation of CHARMM setup in GROMACS
jalemkul at vt.edu
Tue Feb 26 18:07:20 CET 2013
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.
> 2013/2/26 Justin Lemkul <jalemkul at vt.edu>
>> 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
>>> 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 A. Lemkul, Ph.D.
>> Research Scientist
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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