AMBER Archive (2008)

Subject: Re: AMBER: xleap fails to savemol2

From: taufik.alsarraj_at_utoronto.ca
Date: Fri Aug 29 2008 - 16:28:52 CDT

Good suggestion, thank you,

Yes xleap crashes
out put has one line in the atoms only
@<TRIPOS>MOLECULE
DMSO
    10 9 1 0 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
   1 C1 1.352237 -0.856933 0.225852 C 1 DMSO
  -0.2897 *
***

--that is the end of tripos2.mol2

Quoting FyD <fyd_at_q4md-forcefieldtools.org>:

> Quoting taufik.alsarraj_at_utoronto.ca:
>
>> Thank you for the suggestions. Unfortunately xleap and tlean still
>> crashes.
>
> We will have Amber10 installed pretty soon: We will test this...
>
> Using the more basic Tripos mol2 file available @
> http://q4md-forcefieldtools.org/REDDB/up/W-1/tripos1.mol2
> may I ask you to run this simple script:
>
> TEST = loadmol2 tripos1.mol2
> savemol2 TEST tripos2.mol2 0
>
> Does it crash also ?
>
> regards, Francois
>
>
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