Hello Amber Users,
Recently, i am runing Thermodynamic integration with REMD use pmemd.MPI. I use this for residue mutation,ig SER 225 to ALA . my .in file is like:
&cntrl
numexchg = 12500, nstlim =200,
ntc = 2, ntp = 0, ntt = 3, tempi = 300,
gamma_ln = 5, ntpr = 5000, ntwx = 25000,
icfe = 1, ifsc =1,
scalpha = 0.3, logdvdl = 1,
timask1 = ':225', timask2 = ':628',
scmask1 = ':225 & !.N,H,H1,H2,H3,CA,C,O,OXT,HA,CB', scmask2 = ':628 & !.N,H,H1,H2,H3,CA,C,O,OXT,HA,CB'
clambda = 0,
/
&ewald
/
i run this with pmemd.MPI, the command is :
mpirun -np 24 pmemd.MPI -rem 3 -ng 12 -groupfile groupfile
then it return error info :
ERROR: TI is compatible with REMD only when configured with -gti,
Do I need to add any parameters to the input file? Or could you please give me any suggestions about this ?
Thank you very much in advance!
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Received on Mon Aug 08 2022 - 02:00:03 PDT
