On Wed, Mar 12, 2014 at 4:43 AM, lnubbs2014 <lnubbs2014.163.com> wrote:
> I want to use alascan,but I got a error.
> error message:
> Loading and checking parameter files for compatibility...
> mmpbsa_py_energy found! Using
> /home/zl/software/amber12/bin/mmpbsa_py_energy
> cpptraj found! Using /home/zl/software/amber12/bin/cpptraj
> Preparing trajectories for simulation...
> Error during FileIO_Std::Read: Input/output error
> Error during FileIO_Std::Read: Input/output error
> Mutating trajectories...
> MutateError: Mismatch in atom # in residue VAL. (16 in alamdcrd.py and 27
> passed in)
> Exiting. All files have been retained.
> the command that I used to create mutant promtop files:
> sourc leaprc.ff03ua
>
This is your problem. MMPBSA.py only understands all-atom force fields but
you are using the ff03 united-atom force field.
It is unlikely that MMPBSA.py will ever support alanine scanning with UA
force fields.
Hope this helps,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Mar 12 2014 - 03:30:03 PDT
