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标题: 求助gromacs分子动力学模拟做到添加离子命令时报错 [打印本页]

作者
Author: tanker 时间: 2025-1-8 15:35
标题: 求助gromacs分子动力学模拟做到添加离子命令时报错
我目前在用GROMACS行分子动力学模拟。做到添加离子命令时（gmx grompp -f ions.mdp -c solv.gro -p topol.top -o lons.tpr）出现如图错误，未查到相应纠正办法，希望各位大佬帮忙看一看，具体应该改哪个文件的哪个数据？

作者
Author: lucky1999 时间: 2025-1-8 15:45
图里说了，检查ions.mdp中第一行

作者
Author: tanker 时间: 2025-1-8 15:57

lucky1999 发表于 2025-1-8 15:45
图里说了，检查ions.mdp中第一行

我是按照官网下载的，这个是有什么问题吗
; LINES STARTING WITH ';' ARE COMMENTS
title             = Minimization ; Title of run

; Parameters describing what to do, when to stop and what to save
integrator       = steep ; Algorithm (steep = steepest descent minimization)
emtol       = 1000.0    ; Stop minimization when the maximum force < 10.0 kJ/mol
emstep       = 0.01    ; Energy step size
nsteps       = 50000       ; Maximum number of (minimization) steps to perform

; Parameters describing how to find the neighbors of each atom and how to calculate the interactions
nstlist       = 1       ; Frequency to update the neighbor list and long range forces
cutoff-scheme = Verlet
ns_type       = grid ; Method to determine neighbor list (simple, grid)
rlist       = 1.0 ; Cut-off for making neighbor list (short range forces)
coulombtype       = cutoff ; Treatment of long range electrostatic interactions
rcoulomb       = 1.0 ; long range electrostatic cut-off
rvdw       = 1.0 ; long range Van der Waals cut-off
pbc          = xyz ; Periodic Boundary Conditions

作者
Author: sobereva 时间: 2025-1-8 20:57
直接上传mdp文件
否则倘若有隐藏字符别人也看不出来

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