<div style="font-family: 'Times New Roman'; font-size: 1 6px;"><br />Thank you Dan. I will get a new toppology file w ithout water and ions. I will try your suggestion of dividing the call into subsets. <br _moz_dirty="" />Jaya.<br _moz_ dirty="" /><br /><span>On 11/23/09, <b class="na me">Daniel Roe </b> <droe.nist.gov> wrote:< /span><blockquotecite="mid:4B0ACB23.2080308.nist.gov" class="iwcQuote" style="border-left: 1px solid rgb(0, 0, 255); padding-left: 13px; margin-left: 0pt;" type="cite "><div class="mimepart text plain">Also, I just noticed this in your output:<br />"Estimated memory usage for thi= s
hbond call: 53.41 GB"<br />Unless you have that mu= ch
memory available ptraj will choke. Try dividing this call into subs= ets
if possible.<br /><br />-Dan<br /><br />Jayalakshm= i
Sridhar wrote:<br />> Dear Amber Users,<br /> > I am trying to do Hbond analysis using ptraj on the md tr ajectory file. I<br />> have stripped the trajectory = of
water and ions. I have tried running the<br />> sc= ript
on the .mdcrd file, but everytime I get the error- Segmentation fault<br />> (core dumped). I am attaching the outpu= t
file and also the input file. Thank<br />> you for = the
help in sorting out this problem.<br />> Jaya.<= br
/>> <br /><br />-- <br />Daniel R. Roe, P h.D.<br />Research Chemist<br />National Institute of Standa rds and Technology<br />100 Bureau Drive, Stop 8443<br />Gaith ersburg, MD 20899-8443<br />(301) 975-8741<br /><br /><b= r
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Received on Mon Nov 23 2009 - 11:00:03 PST
