Yes I have used the mask as suggested but getting same warning
acceptor mask :1-24,26-43,45-47,48-57,59-73,75-146.N
:1-24,26-43,45-47,48-57,59-73,75-146.H
> On Sat, Feb 26, 2011, Sangita Kachhap wrote:
>>
>> > Yes, because right now your 'acceptor' command is being ignored. The
>> > acceptor command assumes that each atom in the first mask (the 'heavy'
>> > atom) is bonded to each atom in the second mask (the hydrogen atom);
>> > this information is used to calculate angle. Why not specify "acceptor
>> > mask :1-24,26-43,45-47,48-57,59-73,75-146.N
>> > :1-24,26-43,45-47,48-57,59-73,75-146.H"
>>
>> I have used these atom mask specification but again getting same warning
>>
>> PTRAJ: acceptor mask :20-280.N :20-280.H
>> Mask [:20-280.N] represents 261 atoms
>> Mask [:20-280.H] represents 253 atoms
>> WARNING in ptraj, acceptor: There is not a 1-1 correspondence between the
>> atom selection in the two masks :20-280.N and :20-280.H which contain 261 and
>> 253
>> atoms respectively. Ignoring...
>
> It looks like you have 8 prolines in the residues 20-280; these have N but not
> H. You will have to use the explicit sort of mask suggested above to skip
> them.
>
> ....dac
>
>
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Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Sat Feb 26 2011 - 10:00:03 PST
