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
