Oops,Sorrry. Sometimes big challenges make ones think hard and ignore
obvious issues.
Thank you so much Mr.justin and joao
On Sat, Jan 13, 2018 at 4:01 PM, João Henriques <
joao.m.a.henriq...@gmail.com> wrote:
> The output is very explicitly telling you what the problem is. You didn't
> provide a
The output is very explicitly telling you what the problem is. You didn't
provide a topology. Pass one the the -s flag. How do you want the COM to
be computed when you're not providing any masses?
J
On Jan 13, 2018 9:19 AM, "rose rahmani" wrote:
> I'm relly sorry for asking you again and again
I'm relly sorry for asking you again and again but...
GROMACS: gmx distance, VERSION 5.1.4
Executable: /usr/local/gromacs/bin/gmx
Data prefix: /usr/local/gromacs
Command line:
gmx distance -n index.ndx -f conf0.gro -select 'com of group 2 plus com
of group 6'
--
On 1/11/18 11:38 AM, rose rahmani wrote:
[ ZnS ]
123456789 10 11 12 13 14 15
16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
31 32 33 34 35 36 37 38 39 40 41 42 43 44
45..
[
On 1/11/18 9:50 AM, rose rahmani wrote:
still like this
You're not using the command syntax shown in the link I provided.
-Justin
# This file was created Thu Jan 11 09:46:46 2018
# Created by:
# :-) GROMACS - gmx distance, VERSION 5.1.4 (-:
#
# Executable: /usr/local/grom
still like this
# This file was created Thu Jan 11 09:46:46 2018
# Created by:
# :-) GROMACS - gmx distance, VERSION 5.1.4 (-:
#
# Executable: /usr/local/gromacs/bin/gmx
# Data prefix: /usr/local/gromacs
# Command line:
# gmx distance -n index.ndx -f conf0.gro -oxyz dist0.xvg
On 1/11/18 3:43 AM, rose rahmani wrote:
Hi
i'm doing umbella sampling. whenever i use gmx distance after pulling in
V.5.1.4 , i wouldn't have proper dist.xvg file.for example; this my mdp
file for pulling:
integrator = md
dt = 0.001
nsteps