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sijifengsd

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专业: 物理化学

[交流] 【求助】warnings 在Gromacs中

大家好：我在用Gromacs做限制性动力学时候用grompp命令出现如下错误：
Program grompp_mpi, VERSION 4.0.4
Source code file: gmx_fatal.c, line: 481

Fatal error:
Too many warningsSample Text (1), grompp_mpi terminated.
If you are sure all warnings are harmless, use the -maxwarn option.
我查了一下警告：
WARNING 1 [file pr.mdp, line unknown]:
  Unknown or double left-hand 'warnings' in parameter file
好像是说我的pr.mdp参数文件有问题：
title             = 2ZXM_V4
warnings          =  10
cpp                =  /lib/cpp ; location of cpp on SGI
constraints       =  all-bonds
integrator       =  md
dt                =  0.002  ; ps !
nsteps             =  25000  ; total 50.0 ps.
nstcomm          =  1
nstxout          =  1000 ; output coordinates every 2.0 ps
nstvout          =  1000 ; output velocities every 2.0 ps
nstfout          =  0
nstlog             =  10
nstenergy          =  10
nstlist          =  10
ns_type          =  grid
rlist             =  0.9
coulombtype       =  PME
rcoulomb          =  0.9
rvdw             =  1.0
fourierspacing    =  0.12
fourier_nx       =  0
fourier_ny       =  0
fourier_nz       =  0
pme_order          =  6
ewald_rtol       =  1e-5
optimize_fft       =  yes
; Berendsen temperature coupling is on in four groups
Tcoupl             =  V-rescale
tau_t             =  0.1    0.1 0.1 0.1
tc_grps          =  protein sol RES NA+
ref_t             =  300    300 300 300
; Pressure coupling is on
Pcoupl             =  berendsen
pcoupltype       =  isotropic
tau_p             =  0.5
compressibility    =  4.5e-5
ref_p             =  1.0
; Generate velocites is on at 300 K.
gen_vel          =  yes
gen_temp          =  300.0
gen_seed          =  173529
就是上面的warnings出现了问题但是我就是不知道怎么改正，请教各位高手

[ Last edited by wuli8 on 2009-11-13 at 21:41 ]

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