If you can make same-order lists of the same number of atoms, and make
the files to match, then you can RMS.
Bill
On 5/16/19 11:16 PM, Bill Ross wrote:
> The number of atoms has to be the same, too. It seems they are different.
>
> Bill
>
> On 5/16/19 10:26 PM, Rinsha Chk wrote:
>> Thank you for the reply Bill.
>> The atom orders are the same. But when I use the 'atomicfluct'
>> command for
>> RMSF calculation it ends up in an error like "Error: AtomicFluct not yet
>> supported for mulitple topologies with different #s of atoms". if that
>> is the case, then how one can determine the RMSF?
>>
>> On Thu, May 16, 2019 at 5:29 PM Bill Ross <ross.cgl.ucsf.edu> wrote:
>>
>>> Are the connectivities and mot importantly, the atom orders the same?
>>> If so, the prmtop shouldn't matter, unless you are using mass-weighted
>>> RMS and the topologies use different atom masses, I believe.
>>>
>>> Bill
>>>
>>> On 5/16/19 4:43 AM, Rinsha Chk wrote:
>>>> Hello,
>>>> I had combined trajectories with different topology file, in order
>>>> to get
>>>> rmsf of the combined trajectory which topology should I use?
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Received on Thu May 16 2019 - 23:30:02 PDT
