Hi, ALL
Has anyone heard that there has been a bug in the energy calculation
of TIP4P water in older GROMACS (from v3.3 to v4.0.5) ?
Thanks !
Guozhen
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
htt
Hi, ALL
We are writing our own MD program to simulate water and the TIP4P model
is being considered.
I am wondering that how does GROMACS program handle the force on the
massless M site of the TIP4P
model? It would be better to be informed the algorithm(or the code in
GROMACS). Thanks.
Gu
Hi, ALL
I have a question about the charge defined in the topology file.
It seems to me that the charge for each atom apprears twice in
different sections of the topology files.
--
One is
[ atomtypes ]
;n
Hi, ALL
I met a bizarre in a NVT simulation in which the initial temperature is
ridiculously high.
Even though I specify the initial temperature to be 200 K.
; GENERATE VELOCITIES FOR STARTUP RUN
gen_vel = yes
gen_temp = 200.0
gen_seed = 173529
En
Hi, ALL
I'm using "genbox" to create a water box. There is a flag called
"-nice" which is described to be used to set the nicelevel.
What is nicelevel ? What does the default value "19" mean ? What if I would
like to increase the decimal places (the default
is 3) of all numbers. Thanks.
Hi, All
Given the configuration file of a bulk SPCE water system, how can I add
a Na+ and Cl- into it using some gromacs or vmd tool? I tried autoionize
tool in vmd, but failed due to no psf file; then I tried autopsfgen tool,
failed again due to no proper topology file that can recognize SPC
6 matches
Mail list logo