Hi all,
As the subject says, I'm running into a bad atom type error with MMPBSA.
Specifically when I try to run decomposition- without decomposition, it
runs without any errors, but when I try to run decomp it exits after
initializing with the bad atom type error.
I already had two modifications in mdread2.F90 which I thought would've
fixed the issue-
! Begin modifications
> else if (atype == 'K+') then
> x(l165-1+i) = 1.52d0 + 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
> ! End modifications
>
else if (atomicnumber .eq. 12) then
> ! Mg radius = 0.99A: ref. 21 in J. Chem. Phys.
> 1997, 107, 5422
> ! Mg radius = 1.18A: ref. 30 in J. Chem. Phys.
> 1997, 107, 5422
> ! Mg radius = 1.45A: Aqvist 1992
> x(L165-1+i) = 1.18d0 + 1.4d0
> ! Begin modifications
> else if (atomicnumber .eq. 19) then
> x(L165-1+i) = 1.52d0 + 1.4d0
> ! End modifications
> else
> write( 0,* ) 'bad atom type: ',atype,' cannot perform
>
And I've double checked %FLAG ATOMIC_NUMBER in the topology files to make
sure that the atomic number is correct (19), did a fresh install and
recompiled in serial and parallel with the changes to mdread2.f90, but I'm
still getting the same error with my input as-
&general
endframe=1000, interval=100, keep_files=2, verbose=1,
receptor_mask=':1-1044', ligand_mask=':1045-2088'
/
&gb
igb=2, saltcon=0.100,
/
&pb
istrng=0.100, indi=2.0, radiopt=0, inp=1,
/
&decomp
idecomp=1, print_res="12-24; 291-308; 330-342; 365-389"
dec_verbose=3,
/
At this point, I'm kind of baffled as to why it'd throwing up the error
message since I can't find a discernible reason why it'd be tossing out
that message.
Best,
Kenneth
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
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Received on Mon Mar 14 2016 - 07:00:05 PDT
