[gmx-users] regarding NVT

priya thiyagarajan priya.thiyagarajan09 at gmail.com
Sat Jan 7 10:27:46 CET 2012

hello sir,
Thanks for your reply

initially i tried with v-rescale i am getting error..
now again i tried ..
when i tried my NVT by changing tcouple=V-rescale
i am getting the following error..

creating statusfile for 1 node...
*ERROR: invalid enum 'V-rescale' for variable tcoupl, using 'No'*
Next time use one of: 'No' 'Berendsen' 'Nose-Hoover' 'yes' 'Andersen'
WARNING 1 [file nvt.mdp, line unknown]:
  Unknown left-hand 'continuation' in parameter file

checking input for internal consistency...
calling cpp...
processing topology...
Generated 279 of the 1225 non-bonded parameter combinations
Excluding 3 bonded neighbours for DRG 20
turning all bonds into constraints...
Excluding 2 bonded neighbours for SOL 32095
turning all bonds into constraints...
  System has non-zero total charge: -6.000000e+01

processing coordinates...
double-checking input for internal consistency...
WARNING 2 [file "topol.top", line 44]:
  For energy conservation with LINCS, lincs_iter should be 2 or larger.
  You can safely ignore this if your system doesn't have any
  LINCS-constrained bonds;
  for water molecules we normally use the analytical SETTLE algorithm
Setting gen_seed to 952010
Velocities were taken from a Maxwell distribution at 300 K

There were 2 warnings

Program grompp, VERSION 3.3.3
Source code file: grompp.c, line: 1132

Fatal error:
There were 1 error(s) processing your input

please help me with your answer..

Thanking you
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