VMD-L Mailing List

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Mon Apr 18 2016 - 07:20:25 CDT

Hi Laura,

Not sure what is happening, I cannot reproduce this problem. Can you
compare with large values of the box sizes? eg.

molinfo top set {a b c} {0 0 0}; cv update; cv printframe
molinfo top set {a b c} {100 100 100}; cv update; cv printframe

Best,
Jerome

On 16 April 2016 at 14:34, Laura Joana <laurajoanalopes_at_gmail.com> wrote:

> Hello Jerome!
>
> I tried to use the command line you gave me, but I still have different
> values for VMD and NAMD. With VMD I get:
> colvar -8.10195434545963e+01 7.02575414592844e+01
> and with NAMD I get:
> colvar -8.42715396480484e+01 5.74396799966552e+01
> Do you have any clue? And did you obtained the same values with the files
> I sent you? Because if you did it may be a problem with the versions of VMD
> and/or NAMD I'm using.
> Best,
>
> Laura
>
> 2016-04-16 12:16 GMT+02:00 Laura Joana <laurajoanalopes_at_gmail.com>:
>
>> Thanks Jerome! If that solves my problem I'll always going to include
>> that command line in my script when no periodic box information is given--089e0149c20cd32b080530c16318--