[gmx-users] energy terms in following runs

[Anton Feenstra]

Ester Chiessi wrote:
> 
[...]
> In md0.log I read:bUncStart = FALSE

Which should be 'TRUE'. But then, tpbconv will change that for you
(option -unconstrained, default is yes). Is this the md0.log for
your first or second run? If it is from the second, something
strange happened with tpbconv. Are you using the right .tpr file?

> To prepare the second run, I used grompp giving in -c the last .gro 
> file of the first run.

What are the differences in your .mdp and/or .top file for the first
and second runs?

> Then, with tpbconv, I gave in -f the .trr file of the first run and 
> the tpbconv output told me that the last frame will be used.
> 
> Perhaps I shouldn't specify -c in grompp?

Irrelevant, these coordinates will be replaced by tpbconv.
grompp does require you to give a .gro file, though.


-- 
Groetjes,

Anton
 _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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