Hello Santo,
Could you show your CPIN file that is failing?
Thanks,
Vinícius Wilian D Cruzeiro
PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States
Voice: +1(352)846-1633<tel:+1(352)846-1633>
On Sep 16, 2020, at 8:18 PM, Kolattukudy P. Santo <santotheophys.gmail.com> wrote:
[External Email]
Hello all
I defined and parameterized some new titratable residues in
explicit solvent for the cpHMD run. They running fine, but some combination
of them ( into oligomers ) giving me error
--
At line 167 of file constantph.F90 (unit = 23, file = 'jbl2.cpin')
Fortran runtime error: Cannot match namelist object name 0.083403
--
If A ,B,C are the residues, then A-B-C gives error, while A-B, B-C etc
work fine.
This is a strange error that I could not understand. Please advise, how to
resolve this.
Thanks a lot
Santo
--
Best,
KP Santo
--------------------------------------------------------------
Dr. Kolattukudy P. Santo
Post doctoral Associate
Department of Chemical and Biochemical Engineering
Rutgers, The State University of New Jersey
New Brunswick, New jersey
USA
---------------------------------------------------------
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Received on Thu Sep 17 2020 - 08:30:03 PDT
