Re: [AMBER] Can't get the correct gaussian input name after runed*_sidechain.bcl in MCPB

From: JiYuan Liu <liujiyuan.nwsuaf.edu.cn>
Date: Mon, 21 Nov 2011 12:33:30 +0800

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   Hi Martin,
            I rename the fchk file and log file of gaussian output,it can
   generate frcmod and prep file now.But I found the new problem,in my prep
   file the charge of every atoms are zero,and in the IMPR line of frcmod it
   presented "X" ,I don't know the "X" represent what.Please take a look in my
   attachment and help me,thank you.
   -------- åå§é®ä»¶ --------
   å件人: Martin Peters <martin.b.peters.me.com>
   åéæ¶é´: 2011-11-19 01:15
   æ¶ä»¶äºº: AMBER Mailing List <amber.ambermd.org>
   ä¸»ãé¢: Re:Re: [AMBER] Can't get the correct gaussian input name after
   runed*_sidechain.bcl in MCPB
   Hi JiYuan,
   This is just a naming issue. I will make the necessary changes to the code
   to ensure it doesn't happen in future releases. Rename and rerun. Let us
   know if you run into more problems.
   Regards,
   Martin
   On 18 Nov 2011, at 07:12, JiYuan Liu wrote:
>
> Hi,
> When I runed *_sidechain.bcl,I can nomally get the gaussian opt file
   named
> *_sidechain_opt.com and the fc file named *._sidechain_fc.com,I used
> Gaussian to carry out optimization and frequency calculations,I can get
   the
> *_sidechain_opt.fchk ,*_sidechain_opt.log and
> *._sidechain_fc.fchk,*._sidechain_fc.log.But I looked for the
> *_sidechain_fc_sem.bcl,
> ----------------*_sidechain_fc_sem.bcl------------
> ...
> # Read G03 Formatted Checkpoint file
> readFormattedChkPtFile NAME_sidechain_opt_md.fchk
> ...
> -----------------------------------------------
> It needs the file named *_sidechain_opt_md.fchk,not
   *_sidechain_opt.fchk,I
> want to know the file named *_sidechain_opt_md.fchk is corresponded to
> *_sidechain_opt.fchk?
> The same question in *_sidechain_fc_md.bcl,
> ------------------*_sidechain_fc_md.bcl-----------
> ...
> # Read G03 file
> readG03Output 3H68_OH_sidechain_fc_md.log
> ...
> -----------------------------------------------
> *_sidechain_fc_md.log correspond to *_sidechain_fc.log?
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
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