Re: NTX / INIT inconsistency

From: <caldwell.heimdal.compchem.ucsf.edu>
Date: Wed, 19 Mar 2003 15:13:15 -0800 (PST)

If you want INIT=3 behaviour (i.e.) new velocities
then just use irest=0/ntx=1 for the restart.

jim


On Wed, 19 Mar 2003, Sichun Yang wrote:

> Dear All,
>
> I have got the error message for NTX / INIT inconsistency.
>
> I have set NTX = 1, IREST = 1, INIT = 3.
> But INIT was changed to 4 automatically.
>
> Is that possible if I still want to stick to INIT = 3 for IRET = 1?
>
> Thanks,
> Sichun
> 

-- 
----------------------------------------------------------------------------
NOTE NEW MAILING ADDRESS & FAX NUMBER:
James W. Caldwell                         (voice) 415-476-8603
Department of Pharmaceutical Chemistry    (fax)   415-514-3866  
UCSF Box 2240                             (email) caldwell.heimdal.ucsf.edu
600 16th Street
University of California
San Francisco, CA 94143-2240
----------------------------------------------------------------------------
Received on Wed Mar 19 2003 - 23:53:01 PST
Custom Search