[gmx-users] Implementation of CHARMM setup in GROMACS

[Justin Lemkul]

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 <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
>>> 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
>>
>> --
>> ==============================**==========
>>
>> Justin A. Lemkul, Ph.D.
>> Research Scientist
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
>> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>>
>> ==============================**==========
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>

-- 
========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================