Quoting taufik.alsarraj.utoronto.ca:
We just compiled Ambertools 1.2 + Amber 10 on CentOS release 5.2
The "savemol2" (xleap & tleap) command works fine.
May I ask you the operating system + machine + compilers used to
install the Ambertools 1.2 ?
regards, Francois
> 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.q4md-forcefieldtools.org>:
>
>> Quoting taufik.alsarraj.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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Received on Sun Sep 07 2008 - 06:07:33 PDT
