diff --git a/equi.in b/equi.in new file mode 100644 index 0000000000000000000000000000000000000000..cec17ece59977cf3e9c6033a3ed737f7de8bed0e --- /dev/null +++ b/equi.in @@ -0,0 +1,31 @@ +Langevin, shake off + &cntrl + imin = 0, + irest = 1, + nmropt = 0, + ntx = 5, + + ntb = 2, + ntp = 1, + pres0 = 1.0, + cut = 10.0, + + ntc = 2, + ntf = 2, + + temp0 = 300.0, + ntt = 3, + ig = -1 + gamma_ln = 2 + + nstlim = 10000, dt = 0.002 + ntpr = 500, ntwx = 100, ntwr = 10000, + ioutfm = 1 +&end +Keep MOL fixed +10.0 +RES 1 1 +END +END + + diff --git a/heat.in b/heat.in new file mode 100644 index 0000000000000000000000000000000000000000..8e04164a0937fe31c5bad6b669b1d898cdf774a8 --- /dev/null +++ b/heat.in @@ -0,0 +1,35 @@ +Langevin, NVT Heating + &cntrl + imin = 0, + irest = 0, + nmropt = 1, + ntx = 1, + + ntb = 1, + ntp = 0, + pres0 = 1.0, + nsnb = 25, + cut = 10.0, + + ntc = 2, + ntf = 2, + + tempi = 0.0, + temp0 = 300.0, + ntt = 3, + ig = -1 + gamma_ln = 2 + + nstlim = 5000, dt = 0.002 + ntpr = 500, ntwx = 500, ntwr = 1000, + ioutfm = 1 +/ +&wt TYPE='TEMP0', istep1=0, istep2=10000, value1=0.0, value2=300.0, / +&wt TYPE='TEMP0', istep1=10001, istep2=12500, value1=300.0, value2=300.0, / +&wt TYPE='END' / +positional restraints during heating +10.0 +RES 1 1 +END +END + diff --git a/min.in b/min.in new file mode 100644 index 0000000000000000000000000000000000000000..3dcf454bdbf5a1c2761cb1213af0eee3a133c008 --- /dev/null +++ b/min.in @@ -0,0 +1,15 @@ +Minimisation. step1: water + &cntrl + imin = 1 + maxcyc = 4000 + ncyc = 2000 + ntb = 1 + cut = 10.0 + ntxo = 1 + &end +Keep MOL fixed +10.0 +RES 1 +END +END +