[gmx-users] Implementation of CHARMM setup in GROMACS

[francesco oteri]

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
>> 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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> Justin A. Lemkul, Ph.D.
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-- 
Cordiali saluti, Dr.Oteri Francesco