Re: Re: Re: AMBER: Why the surface calculations sometimes fail?

From: hj zou <hjzou.iris3.simm.ac.cn>
Date: Thu, 16 Dec 2004 12:12:59 +0800

Dear David A. Case,

        Sorry for the delay. Please find enclosed as attachment the requested parmtop file.
Actually,even the surface calculation of receptor fails sometimes.
Thanks in advance.

======= 2004-12-13 18:29:00 you wrote£º=======

>On Thu, Dec 09, 2004, hj zou wrote:
>>
>> Please find enclosed as attachment the log file and pdb.
>> This is the ninth complex snapshot extracted from trajectory.
>> The calculation of surface area of this snapshot failed while that of
>> the previous eitht snapshots worked well.
>
>Can you provide the prmtop (or the pqr file) that you actually used...the
>problem may arise with the radii or coordinates of the ligand.
>
>....dac
>
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Hanjun Zou
555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park
Drug Discovery and Design Center
Shanghai Institute of Meteria Medica
Chinese Academy of Sciences
Shanghai 201203, China
Tel£º +86-21-50806600-1201
E-mail: hjzou.mail.shcnc.ac.cn
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Received on Thu Dec 16 2004 - 04:53:01 PST
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