[gmx-users] Implementation of CHARMM setup in GROMACS
francesco.oteri at gmail.com
Tue Feb 26 18:01:39 CET 2013
I am using 4.5.5...Is it OK?
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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Cordiali saluti, Dr.Oteri Francesco
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