Bhawana Gupta wrote:
hello everybody,
I m sending this mail just to ask u problem which i m facing which using
command for grompp prest.mdp
Error is
Program grompp, VERSION 4.0
Source code file: futil.c, line: 527
Fatal error:
Library file posre.itp not found in current dir nor in default directories.
(You can set the directories to search with the GMXLIB path variable)
That means what it says. You instructed grompp to expect a posre.itp
file (which might normally be output by pdb2gmx and still be residing in
your working directory) but grompp didn't find one.
They are also saying that
NOTE 1 [file *_md_water_prest.mdp, line unknown]:
The Berendsen thermostat does not generate the correct kinetic energy
distribution. You might want to consider using the V-rescale thermostat.
That also means what it says. If it doesn't make sense, then you can
start by doing some background reading on thermostats.
Mark
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
