Re: About the solvate package

From: ehenriques_at_qui.uc.pt
Date: Fri Aug 20 2010 - 03:47:28 CDT

• Next message: Ihsan Omur Akdag: "zeroMomentum for SMD"
• Previous message: c00jsw00: "About the solvate package"
• In reply to: c00jsw00: "About the solvate package"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Quoting c00jsw00 <c00jsw00_at_nchc.org.tw>:

> Dear all,
> I used solvate package to solvate a CO2 box for my system. But something
> was wrong and the error message is
> "atomselect: cannot parse selection text: segid QQQ and CO2 and same
> residue as (x < -4.171000003814697 or x > 92.17099952697754 or y <
> -30.166000366210938 or y > 82.16600036621094 or z < 1.0 or z >
> 119.73899841308594 or within 2.4 of (not segid QQQ))"
> Could you tell me how to fix the problem ?
> Thanks
>
> Y.T. Wang

I'm just guessing here but,
-If CO2 is the name of your residue(s) then the syntax at the
beginning should be:

segid QQQ and resname CO2 and ...

-If, on the other hand, CO2 is the segment identifier, the the syntax
would be:
segid QQQ CO2 ...

Elsa

-- 
Elsa S. Henriques                     e-mail: ehenriques_at_qui.uc.pt
Investigadora Auxiliar
Biologia Estrutural e Computacional (@CNC)
e Grupo de Química Estrutural (@CCC)
Cv15 - RMB Lab
Departamento de Química - Universidade de Coimbra
3004-535 COIMBRA                         Portugal
Tel.: +351 23 9852080 - ext.417
Fax : +351 23 9827703

• Next message: Ihsan Omur Akdag: "zeroMomentum for SMD"
• Previous message: c00jsw00: "About the solvate package"
• In reply to: c00jsw00: "About the solvate package"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:56:04 CST