Hardware & Software

Our laboratory is equipped with:

Linux (Gentoo x86-64) Beowulf type clusters:
TURCIN-n1:n42 - 336 CPUs (8CPUs per node) Intel Xeon Quad-Core 1.6-2.6 GHz, 816 GB RAM (16-32 GB per node), 1Gb Ethernet
PQS-n1:n8 - 32 CPUs (4CPUs per node) Intel i7-2600 Quad-Core 3.4 GHz, 128 GB RAM (16 GB per node), 1Gb Ethernet
MARINA-n1:n12 - 24 CPUs Intel Xeon 3.0 GHz, 24 GB RAM (2 GB per node), 1Gb Ethernet
DETVAN (data and software server) - 2 CPUs Intel Xeon 3.0 GHz, 32 GB RAM, 5TB HDD, 1Gb Ethernet
clusters clusters clusters
clusters clusters clusters



Personal workstations and other SMP computers:
CIVETTA - Workstation (64bit Linux Centos 5), Intel i5-2500 Quad-Core 3.3 GHz, 16GB RAM, 1Gb Ethernet
PALA - Graphic 64-bit server (Linux Centos 5), Intel Core 2 Quad 2.4 GHz, 8GB RAM, 1Gb Ethernet
TRECIME - Workstation (64bit Linux Centos 5), Intel Core 2 Quad 2.4 GHz, 8GB RAM, 1Gb Ethernet
BUSAZZA - Workstation (64bit Linux Centos 5), Intel Core 2 Quad 2.4 GHz, 8GB RAM, 1Gb Ethernet
HYENA - Workstation (64bit Linux Centos 5), Intel Core 2 Quad 2.4, 4GB RAM, 1Gb Ethernet
MARMOLADA - Workstation (64bit Linux Centos 5), Intel Core 2 Quad 2.4 GHz, 8GB RAM, 1Gb Ethernet
PELMO - Workstation (64bit Linux Centos 5), Intel Core 2 Quad 2.4 GHz, 8GB RAM, 1Gb Ethernet
TOFANA - Workstation (64bit Linux Centos 5), Intel Core 2 Quad 2.66 GHz, 4GB RAM, 1Gb Ethernet
IGOR - Workstation (64bit Linux Ubuntoo), Intel i7-2600 Quad-Core 3.40 GHz, 4GB RAM, 1Gb Ethernet
NFS-server - Intel Pentium4 2.8 GHz, 2 GB RAM, 1Gb Ethernet
CRISTALLO - Mobile workstation (WindosXP/Linux Centos 4 32bit), Intel Centrino Core2 Duo 2.16 GHz, 4GB RAM, 1Gb Ethernet
clusters clusters clusters
clusters clusters clusters


We have licenses for the following software:
Schrodinger v9-v11 - Premium package: Prime, PrimeX, Phase, Glide, CombiGlide, Strike, Liaison, QSite, Jaguar, pKa Predictor, MacroModel, XP Visualizer, MINTA, LigPrep, QikProp, Epik, ConfGen, SiteMap, Maestro, KNIME Extension
Schrodinger v7 - Jaguar, Maestro
Schrodinger v6 - First Discovery 2.7 - Maestro, Jaguar, Glide, Prime, Liaison, QuickProp
ADF 2011
PQS 3.2
GAUSSIAN 09 A.02 (linux32-64), Linda 8.0 (linux64), GAUSSVIEW 5.0.8 (linux32-64)
GAUSSIAN 03 D.01 (win32), D.02 (linux32-64) and E.01 (linux32-64), Linda 7.1 and Linda 7.2 (linux32-64), GAUSSVIEW 3.0.9 and 4.1.2 (linux32)
AMBER 8 and 10
eHiTS

We used the following free and GPL software:
GROMACS 4.0.5 and 3.3.2
MODELLER 9v3
VMD 1.8.7
GOPENMOL
MOLDEN 4.2
MOLEKEL 4.3
ACCELRYS DS Visualizer 1.6
UCSF CHIMERA 2199