我在用AMBER跑MD,想加多个restraint,请问有人知道怎么加吗?我做的输入文件如下:
我按照我这个输入文件加restraint,我看输出的out文件,系统只认最后一行的restraint,没有前几行的restraint。谢谢!
input file:
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 12.0, ntr = 1,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0,
ntt = 3, gamma_ln = 1.0,
nstlim = 250000, dt = 0.002,
ntpr = 1000, ntwx = 1000, ntwr = 1000,
restraintmask = '(:62 >@10.0) & !@H=' restraint_wt = 12.0
restraintmask = '((:62 >@9.0) & (:62
restraintmask = '((:62 >@8.0) & (:62
restraintmask = '((:62 >@7.0) & (:62
restraintmask = '((:62 >@6.0) & (:62
restraintmask = '((:62 >@5.0) & (:62
/
Hold the 8HQ fixed
0.0
RES 1 225
END
END