计算化学公社

标题: 求助运行nvt平衡时报错晶胞的尺寸不对 [打印本页]

作者
Author: watermelon_ 时间: 2024-10-22 20:31
标题: 求助运行nvt平衡时报错晶胞的尺寸不对
运行pmemd.cuda -O -i eq4.in -o eq4.out -p ../c_box.prmtop -c eq3_1.rst7 -r eq4.rst7 -inf eq4.info -ref eq3.rst7 -x eq4.dcd
发生报错
| ERROR: a must be in the range of  0.10000E+01 to  0.10000E+04!| ERROR: b must be in the range of  0.10000E+01 to  0.10000E+04!| ERROR: c must be in the range of  0.10000E+01 to  0.10000E+04! Input errors occurred. Terminating execution.

试了下用sander运行同个任务也报错
Ewald PARAMETER RANGE CHECKING:  parameter a: (unit cell size)  has value  0.11999E+04 This is outside the legal range Lower limit:  0.10000E+01 Upper limit:  0.10000E+04 Check ew_legal.h

应该是晶胞大小的问题，但这个参数要在哪里改呀或者怎么加入in文件呀
现在in文件是这样的
7md.in &cntrl  imin = 0, nstlim = 1000000, dt = 0.001,  irest = 1, ntx = 5, ig = -1,  temp0 = 298.0,  ntc = 2, ntf = 2, tol = 0.00001,  ntwx = 10000, ntwe = 0, ntwr = 1000, ntpr = 1000,  cut = 8.0, iwrap = 0,  ntt =3, gamma_ln=1.0, ntb = 2, ntp = 1,  nscm = 0, barostat = 2,  ntr=1, restraintmask=':1-543', restraint_wt=1.  ioutfm=1, ntxo=2, / &ewald  nfft1 = 128,  nfft2 = 128,  nfft3 = 128, /

欢迎光临计算化学公社 (http://bbs.keinsci.com/)