AMBER Archive (2008)

Subject: Re: AMBER: addles

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue Aug 05 2008 - 06:02:47 CDT

the command for writing a new prmtop is "wprm", you have "wrmp".
carlos

On Tue, Aug 5, 2008 at 4:30 AM, Urszula Uciechowska
<urszula.uciechowska_at_pharmazie.uni-halle.de> wrote:
> Dear all AMBER users,
>
> I have problem with running addles
> my input file is:
> file rprm name=(COM.prmtop) read
> file rcvb name=(md1.rst) read
> file wrmp name=(COM_les.prmtop) wovr
> file wcrd name=(COM_les.crd) wovr
> action
> omas
> spac numc=5pick #prt 4756 4788 done
> *EOD
>
> in out file i got:
>
> AMBER8 Module: addles
> set up Locally Enhanced Sampling topology
> add_les> file rprm name=(COM.prmtop) read
> The following unit number was assigned 26
> | New format PARM file being parsed.
> | Version = 1.000 Date = 08/04/08 Time = 10:48:18
> Checking topology sizes against compiled limits
> Checking topology sizes against compiled limits
> add_les> file rcvb name=(md1.rst) read
> The following unit number was assigned 27
> Coords, velocities and box from unit 27
>
> Reading coordinates from input file
> Reading velocities from input file
> Reading box coords from input file
> add_les> file wrmp name=(COM_les.prmtop) wovr
> add_les> file wcrd name=(COM_les.crd) wovr
> The following unit number was assigned 28
> add_les> action
> File for new topology not specified
>
> Can anyone tell me what is the problem here?
> Thank you for all your help in advance!
>
> Best regards
>
> Urszula
>
>
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-- 
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
CMM Bldg, Room G80
Stony Brook University E-mail: carlos.simmerling_at_gmail.com
Stony Brook, NY 11794-5115 Web: http://comp.chem.sunysb.edu
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