Hi Tian
> The use of ntp = 2 for anisotropic pressure scaling in a
> Sander run lead
> to the following error:
>
> "NTP ( 2) must NOT be 2.
>
> Non-isotropic scaling is currently NOT supported.
> Use NTP of 0 or 1"
>
We need more information here in order to work out what is going on. Can you
post your input file please so we can see what combination of settings you
have. Also, what version of Amber are you using? Are you using Sander or
pmemd?
Also, is your system box orthogonal? I.e are all angles 90 degrees as in a
rectangular box? Or are you trying to use a truncated octahedral box where
the angles are not all 90 degrees?
All the best
Ross
/\
\/
|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk/ | PGP Key available on request |
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Received on Tue Jul 13 2004 - 20:53:00 PDT
