Dear Experts,
I run constant pH replica exchange in amber19 using pmemd.cuda.MPI. My
titratable residue is 48 (less than 50). But I get the following error
message.
At line 167 of file constantph.F90 (unit = 23, file = '004/cpin.rep.032')
Fortran runtime error: Index 1 out of range for namelist variable stateinf
In the mdout file I see the following message.
Implicit solvent radii are H(N)-modified Bondi radii (mbondi2)
|reading charge increments from file: 009/cpin.rep.032
I also upload the cpin
file.
Thanking you in advance
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Mon Aug 26 2024 - 10:30:02 PDT
