模拟退火
先进行能量最小化，再运行以下文件
optimization of alignment tensor; weight bonds and angles heavily
&cntrl
imin = 0, irest =0, ntx=1,
ntc=1, ntf=1,
ntpr=500, ntwx=500, ntwr=500,
ntb = 1, cut = 8.0, rgbmax=999.0,
nstlim = 100000,nscm= 0,
ntt = 3, gamma_ln=5.0,
temp0=0,
nmropt=2, ig=-1,
dt=0.001, restraintmask=':1-278 & :351-580', #需要限制的残基编号
restraint_wt=20.0 #位置限制的权重，数值越大，限制越厉害
/
#
# Standard simulated annealing protocol 100 ps
#
&wt type='TEMP0', istep1=0, istep2=20000, value1=0.0, value2=300.0, /
&wt type='TEMP0', istep1=20001, istep2=40000, value1=300.0, value2=400.0, /
&wt type='TEMP0', istep1=40001, istep2=60000, value1=400.0, value2=400.0, /
&wt type='TEMP0', istep1=40001, istep2=80000, value1=400.0, value2=300.0, /
&wt type='TEMP0', istep1=80001, istep2=100000, value1=300.0, value2=300.0, /
&wt TYPE='END' /