Re: [AMBER] cpptraj uses huge memory space while doing molsurf calculation

From: David A Case <>
Date: Wed, 11 Nov 2015 10:31:47 -0500

On Wed, Nov 11, 2015, anu chandra wrote:
> Sorry for the delayed reply and thanks for your prompt reply. I tried as
> you suggested. Such a jump in memory usage happens only when I do the
> molsurf calculation with entire complex (1- 505) and with 202-407. The
> calculation was successful with 1-201 and 408-505. It also worked fine when
> I did calculation with :1-202,408-505 together. Its quiet surprising what
> is going wrong with the rest of the protein.

Can you send a PDB file for which molsurf fails? We can try to find out what
is happening.


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Received on Wed Nov 11 2015 - 08:00:03 PST
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