In the tutorial for TI calculations, inside the zipped folder A9.tar.gz; there is a folder ligand_prepare
There are 4 input files given in the setup folder: min.in, heat.in, press.in and relres.in
There is a script called run_all_md.sh and it shows three steps---> minimization, heating, and pressurising.
What is the relres.in file used for? These are the contents of relres.in
pressurising
&cntrl
imin = 0, nstlim = 10000, irest = 1, ntx = 5, dt = 0.002,
ntt = 1, temp0 = 300.0, tautp = 1.0,
ntp = 1, pres0 = 1.0, taup = 2.0,
ntb = 2,
ntc = 2, ntf = 1,
ioutfm = 1, iwrap = 1,
ntwe = 1000, ntwx = 1000, ntpr = 500, ntwr = 5000,
ntr = 1, restraint_wt = 5.0,
restraintmask='!:WAT & !.H=',
icfe = 1, ifsc = 1, clambda = 0.5, scalpha = 0.5, scbeta = 12.0,
logdvdl = 0,
timask1 = ':BNZ', timask2 = ':PHN',
scmask1 = ':BNZ.H6', scmask2 = ':PHN.O1,H6'
/
&ewald
/
&wt type = 'REST', istep1 = 0, istep2 = 10000,
value1 = 5.0, value2 = 0.0 &end
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Received on Sun Oct 20 2019 - 09:30:02 PDT
