On Thu, Nov 21, 2019, Nisha Amarnath Jonniya wrote:
>
> I checked all my PDB files as well as pdf files from all trajectory, and
>"MN" is written everywhere and not "Mn".
This is expected. Atom types are not recorded in PDB files.
>But in complex.prmtop Mn2+ is showing.
This is also expected.
>and If I run decompose without MN it is running, giving no error.
>> > I have added the lines as mentioned in mdread2.F90 file
>> >
>> > ########################3
>> > else if (atype == 'F') then
>> > x(l165-1+i) = 1.47d0 + 1.4d0
>> > x(l170-1+i) = 0.68563d0
>> > x(l175-1+i) = -0.1868d0
>> > x(l180-1+i) = -0.00135573d0
>> > x(l185-1+i) = 0.00023743d0
>> >
>> > *else if (atype == 'MN') then x(l165-1+i) = 1.69d0 + 1.4d0*
^^^^^
If you have not done so, change "MN" here to "Mn", recompile, and see if
anything changes.
...dac
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Received on Thu Nov 21 2019 - 06:00:04 PST
